N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide

• ChemBase ID: 421511
• Molecular Formular: C24H28ClN3O4S
• Molecular Mass: 490.01482
• Monoisotopic Mass: 489.14890507
• SMILES: C1(=S)N[C@H](CC(=O)NCC2Oc3c(cc(c4c(ccc(c4)OC)OC)cc3Cl)C2)C[C@H](N1)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)OC
• InChI: InChI=1S/C24H28ClN3O4S/c1-13-6-16(28-24(33)27-13)10-22(29)26-12-18-8-15-7-14(9-20(25)23(15)32-18)19-11-17(30-2)4-5-21(19)31-3/h4-5,7,9,11,13,16,18H,6,8,10,12H2,1-3H3,(H,26,29)(H2,27,28,33)/t13-,16+,18?/m1/s1
• InChIKey: CJOFCXWMHBFGFI-YDXVHPOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082685
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1495268
• LogD (pH = 7.4): 3.1495268
• Log P: 3.1495268
• Molar Refractivity: 131.8146 cm^3
• Polarizability: 52.74132 Å^3
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.1
• LOG S: -7.62
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 5