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

• ChemBase编号: 570317
• 分子式: C27H27N5O2
• 平均质量: 453.53558
• 单一同位素质量: 453.21647513
• SMILES: c1(c2c(CN(Cc3cc4c(OCC4)cc3)CC2)cnc1C)CNC(=O)c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)NCc1c(C)ncc2c1CCN(C2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C27H27N5O2/c1-17-23(13-29-27(33)20-3-4-24-25(11-20)31-16-30-24)22-6-8-32(15-21(22)12-28-17)14-18-2-5-26-19(10-18)7-9-34-26/h2-5,10-12,16H,6-9,13-15H2,1H3,(H,29,33)(H,30,31)
• InChIKey: GZSOHACEGMVNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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: 11.757422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30164993
• LogD (pH = 7.4): 2.1358142
• Log P: 2.5599668
• 摩尔折射率: 132.2285 cm^3
• 极化性: 51.009384 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.72
• LOG S: -5.3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5