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

• ChemBase编号: 365685
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 473.19507098
• SMILES: N1(C(=O)C(Oc2ccccc2)C)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(C(Oc1ccccc1)C)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C27H27N3O5/c1-17-23(14-29-26(31)19-8-9-24-25(12-19)34-16-33-24)22-10-11-30(15-20(22)13-28-17)27(32)18(2)35-21-6-4-3-5-7-21/h3-9,12-13,18H,10-11,14-16H2,1-2H3,(H,29,31)
• InChIKey: GGOOIPQBPIHVSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.86
• 极化表面积: 89.99 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.523624
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4319975
• LogD (pH = 7.4): 2.6001406
• Log P: 2.602814
• 摩尔折射率: 129.4267 cm^3
• 极化性: 49.732998 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 6