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

• ChemBase编号: 399333
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(=O)CCC2CCCCC2)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C)CCC1CCCCC1
• InChI: InChI=1S/C24H31N3O3/c1-17-21(15-26-24(29)22-8-5-13-30-22)20-11-12-27(16-19(20)14-25-17)23(28)10-9-18-6-3-2-4-7-18/h5,8,13-14,18H,2-4,6-7,9-12,15-16H2,1H3,(H,26,29)
• InChIKey: IJQYQKMBMLXYGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-cyclohexylpropanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[7-(3-cyclohexylpropanoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}furan-2-carboxamide
• 别名: N-{[7-(3-cyclohexylpropanoyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5300138
• LogD (pH = 7.4): 2.6981583
• Log P: 2.7008317
• 摩尔折射率: 115.973 cm^3
• 极化性: 44.181725 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.63
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6