3-(2-chlorophenyl)-1-methyl-6-(thiophene-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 505302
• 分子式: C20H17ClN2O2S
• 平均质量: 384.87918
• 单一同位素质量: 384.06992647
• SMILES: c1(c(=O)n(c2c(c1)CN(C(=O)c1cscc1)CC2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2C)c1ccccc1Cl)c1ccsc1
• InChI: InChI=1S/C20H17ClN2O2S/c1-22-18-6-8-23(19(24)13-7-9-26-12-13)11-14(18)10-16(20(22)25)15-4-2-3-5-17(15)21/h2-5,7,9-10,12H,6,8,11H2,1H3
• InChIKey: AEYXZOMCOBQTKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-methyl-6-(thiophene-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-chlorophenyl)-1-methyl-6-(thiophene-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-chlorophenyl)-1-methyl-6-(3-thienylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7792172
• LogD (pH = 7.4): 2.7792175
• Log P: 2.7792175
• 摩尔折射率: 105.9968 cm^3
• 极化性: 39.222336 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -5.02
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2