N-{[3-methyl-7-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 776227
• 分子式: C28H25N5O3
• 平均质量: 479.5298
• 单一同位素质量: 479.19573969
• SMILES: C1(C(=O)N2Cc3c(c(CNC(=O)c4cc5nc[nH]c5cc4)c(nc3)C)CC2)c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)NCc1c(C)ncc2c1CCN(C2)C(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C28H25N5O3/c1-16-23(13-30-27(35)17-6-7-24-25(10-17)32-15-31-24)19-8-9-33(14-18(19)12-29-16)28(36)22-11-26(34)21-5-3-2-4-20(21)22/h2-7,10,12,15,22H,8-9,11,13-14H2,1H3,(H,30,35)(H,31,32)
• InChIKey: WMZSXTVPUFFARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[3-methyl-7-(3-oxo-1,2-dihydroindene-1-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-({3-methyl-7-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.756206
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1944245
• LogD (pH = 7.4): 1.4587065
• Log P: 1.4628171
• 摩尔折射率: 135.4362 cm^3
• 极化性: 52.054127 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.42
• LOG S: -5.8
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4