4-(2-{[2-(2-methyl-1,3-thiazol-4-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzamide

• ChemBase ID: 389003
• Molecular Formular: C22H21N3O3S
• Molecular Mass: 407.48544
• Monoisotopic Mass: 407.13036255
• SMILES: c12OC(Cc2cccc1c1ccc(C(=O)N)cc1)CNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C22H21N3O3S/c1-13-25-17(12-29-13)10-20(26)24-11-18-9-16-3-2-4-19(21(16)28-18)14-5-7-15(8-6-14)22(23)27/h2-8,12,18H,9-11H2,1H3,(H2,23,27)(H,24,26)
• InChIKey: XGZSJJCWMYZKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[2-(2-methyl-1,3-thiazol-4-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzamide
• IUPAC Traditional name: 4-(2-{[2-(2-methyl-1,3-thiazol-4-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzamide
• Synonyms: 4-[2-({[(2-methyl-1,3-thiazol-4-yl)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4356477
• LogD (pH = 7.4): 2.436989
• Log P: 2.4370062
• Molar Refractivity: 111.1082 cm^3
• Polarizability: 43.592373 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -5.67
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 6