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

• ChemBase编号: 614603
• 分子式: C27H23N5O3
• 平均质量: 465.50322
• 单一同位素质量: 465.18008962
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4cc5nc[nH]c5cc4)c(nc3)C)CC2)oc2c(c1)cccc2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)nc[nH]3)CCN(C2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C27H23N5O3/c1-16-21(13-29-26(33)18-6-7-22-23(10-18)31-15-30-22)20-8-9-32(14-19(20)12-28-16)27(34)25-11-17-4-2-3-5-24(17)35-25/h2-7,10-12,15H,8-9,13-14H2,1H3,(H,29,33)(H,30,31)
• InChIKey: SNYVIUJHXIKZGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.757364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8451033
• LogD (pH = 7.4): 2.1093597
• Log P: 2.1134698
• 摩尔折射率: 131.5034 cm^3
• 极化性: 51.38199 Å^3
• 极化表面积: 104.12 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: 3.27
• LOG S: -6.71
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 4