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

• ChemBase编号: 487678
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 473.19507098
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)Cc2c(c(CNC(=O)C(c3ccccc3)OC)c(nc2)C)CC1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H27N3O5/c1-17-22(14-29-26(31)25(33-2)18-6-4-3-5-7-18)21-10-11-30(15-20(21)13-28-17)27(32)19-8-9-23-24(12-19)35-16-34-23/h3-9,12-13,25H,10-11,14-16H2,1-2H3,(H,29,31)
• InChIKey: FLSWSIBOIARARL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3943
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.108643
• LogD (pH = 7.4): 2.2767804
• Log P: 2.279454
• 摩尔折射率: 129.782 cm^3
• 极化性: 49.74196 Å^3
• 极化表面积: 89.99 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: 1
• Log P: 2.38
• LOG S: -4.3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 5