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

• ChemBase编号: 346263
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: N1(C(=O)CCCc2ccccc2)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C)CCCc1ccccc1
• InChI: InChI=1S/C28H29N3O4/c1-19-24(16-30-28(33)21-10-11-25-26(14-21)35-18-34-25)23-12-13-31(17-22(23)15-29-19)27(32)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-11,14-15H,5,8-9,12-13,16-18H2,1H3,(H,30,33)
• InChIKey: WKADUUOJYLAGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(4-phenylbutanoyl)-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-phenylbutanoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[3-methyl-7-(4-phenylbutanoyl)-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: 14.524452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0698037
• LogD (pH = 7.4): 3.2379498
• Log P: 3.2406232
• 摩尔折射率: 132.8946 cm^3
• 极化性: 50.881874 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.98
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7