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

• ChemBase编号: 558511
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: N1(C(=O)CCc2c(OC)cccc2)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C
• InChI: InChI=1S/C25H27N3O4/c1-17-21(15-27-25(30)23-8-5-13-32-23)20-11-12-28(16-19(20)14-26-17)24(29)10-9-18-6-3-4-7-22(18)31-2/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,27,30)
• InChIKey: FRTZAMSMMLJWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(2-methoxyphenyl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({7-[3-(2-methoxyphenyl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• 别名: N-({7-[3-(2-methoxyphenyl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.937312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9045789
• LogD (pH = 7.4): 2.0727232
• Log P: 2.0753965
• 摩尔折射率: 121.3808 cm^3
• 极化性: 45.975986 Å^3
• 极化表面积: 84.67 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: 1.47
• LOG S: -5.32
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6