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

• ChemBase编号: 560886
• 分子式: C27H25N3O5
• 平均质量: 471.5045
• 单一同位素质量: 471.17942092
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C27H25N3O5/c1-16-21(13-29-26(31)18-6-7-23-24(11-18)34-15-33-23)20-8-9-30(14-19(20)12-28-16)27(32)25-10-17-4-2-3-5-22(17)35-25/h2-7,11-12,25H,8-10,13-15H2,1H3,(H,29,31)
• InChIKey: INCWTURLUWLCOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.493052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1150782
• LogD (pH = 7.4): 2.2832212
• Log P: 2.2858944
• 摩尔折射率: 127.9877 cm^3
• 极化性: 49.00801 Å^3
• 极化表面积: 89.99 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: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -4.96
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 4