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

• ChemBase编号: 355530
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C28H29N3O5/c1-18-24(15-30-28(33)20-6-9-25-26(13-20)36-17-35-25)23-11-12-31(16-21(23)14-29-18)27(32)10-5-19-3-7-22(34-2)8-4-19/h3-4,6-9,13-14H,5,10-12,15-17H2,1-2H3,(H,30,33)
• InChIKey: BZPJCXMCDJSMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(4-methoxyphenyl)propanoyl]-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-[3-(4-methoxyphenyl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({7-[3-(4-methoxyphenyl)propanoyl]-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: 14.524452
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4675639
• LogD (pH = 7.4): 2.63571
• Log P: 2.6383834
• 摩尔折射率: 134.7568 cm^3
• 极化性: 51.56882 Å^3
• 极化表面积: 89.99 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.42
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 6