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

• ChemBase编号: 323066
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 473.19507098
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C27H27N3O5/c1-17-23(14-29-27(32)19-5-8-24-25(12-19)35-16-34-24)22-9-10-30(15-20(22)13-28-17)26(31)11-18-3-6-21(33-2)7-4-18/h3-8,12-13H,9-11,14-16H2,1-2H3,(H,29,32)
• InChIKey: VNPLBPXZEOCUKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(4-methoxyphenyl)acetyl]-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-[2-(4-methoxyphenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({7-[(4-methoxyphenyl)acetyl]-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): 2.0229955
• LogD (pH = 7.4): 2.1911414
• Log P: 2.1938148
• 摩尔折射率: 130.1558 cm^3
• 极化性: 49.72982 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: 3.72
• LOG S: -5.1
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 5