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

• ChemBase编号: 326882
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)CC2CCCCC2)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C)CC1CCCCC1
• InChI: InChI=1S/C23H29N3O3/c1-16-20(14-25-23(28)21-8-5-11-29-21)19-9-10-26(15-18(19)13-24-16)22(27)12-17-6-3-2-4-7-17/h5,8,11,13,17H,2-4,6-7,9-10,12,14-15H2,1H3,(H,25,28)
• InChIKey: WLNOLWJTENYCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-cyclohexylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[7-(2-cyclohexylacetyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}furan-2-carboxamide
• 别名: N-{[7-(cyclohexylacetyl)-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): 2.0854452
• LogD (pH = 7.4): 2.2535896
• Log P: 2.256263
• 摩尔折射率: 111.372 cm^3
• 极化性: 42.343376 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.46
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5