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

• ChemBase编号: 374497
• 分子式: C28H27N5O4
• 平均质量: 497.54508
• 单一同位素质量: 497.20630437
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)Cc2c(c(CNC(=O)c3cc4nc[nH]c4cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)nc[nH]2)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H27N5O4/c1-17-22(13-30-28(35)19-4-5-23-24(11-19)32-15-31-23)21-8-9-33(14-20(21)12-29-17)27(34)7-3-18-2-6-25-26(10-18)37-16-36-25/h2,4-6,10-12,15H,3,7-9,13-14,16H2,1H3,(H,30,35)(H,31,32)
• InChIKey: ODISUSUIZMHPEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-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-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-({7-[3-(1,3-benzodioxol-5-yl)propanoyl]-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: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8139194
• LogD (pH = 7.4): 2.0782022
• Log P: 2.0823128
• 摩尔折射率: 137.2041 cm^3
• 极化性: 53.35793 Å^3
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.94
• LOG S: -5.74
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 6