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

• ChemBase编号: 532749
• 分子式: C27H25N3O6
• 平均质量: 487.5039
• 单一同位素质量: 487.17433554
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1c(C)ncc2c1CCN(C2)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C27H25N3O6/c1-15-19(11-29-26(32)16-5-6-22-24(9-16)36-14-35-22)18-7-8-30(12-17(18)10-28-15)27(33)20-13-34-23-4-2-3-21(31)25(20)23/h5-6,9-10,13H,2-4,7-8,11-12,14H2,1H3,(H,29,32)
• InChIKey: LHKGTHHBSJIHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-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-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({3-methyl-7-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-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: 14.408384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4127434
• LogD (pH = 7.4): 1.5808656
• Log P: 1.5835385
• 摩尔折射率: 130.4548 cm^3
• 极化性: 48.78152 Å^3
• 极化表面积: 110.97 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: 7
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.18
• 极化表面积: 110.97 Å^2
• 可自由旋转的化学键: 4