5-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-1H-indole-2-carboxamide

• ChemBase ID: 775045
• Molecular Formular: C25H23ClN4O2
• Molecular Mass: 446.92872
• Monoisotopic Mass: 446.15095368
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C25H23ClN4O2/c1-13-11-27-15(3)24(29-13)16-4-7-22-17(8-16)9-19(32-22)12-28-25(31)23-14(2)20-10-18(26)5-6-21(20)30-23/h4-8,10-11,19,30H,9,12H2,1-3H3,(H,28,31)
• InChIKey: VNHJDFDCTRJRFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-1H-indole-2-carboxamide
• Synonyms: 5-chloro-N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.440077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7879338
• LogD (pH = 7.4): 3.787967
• Log P: 3.7879677
• Molar Refractivity: 124.0085 cm^3
• Polarizability: 49.754166 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.94
• LOG S: -8.12
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4