3-(2-chlorophenyl)-1-methyl-6-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 848332
• 分子式: C22H19ClN4O2S
• 平均质量: 438.92986
• 单一同位素质量: 438.09172455
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1Cc2c(n(c(=O)c(c2)c2c(Cl)cccc2)C)CC1
• Canonical SMILES: Cc1cn2c(n1)scc2C(=O)N1CCc2c(C1)cc(c(=O)n2C)c1ccccc1Cl
• InChI: InChI=1S/C22H19ClN4O2S/c1-13-10-27-19(12-30-22(27)24-13)21(29)26-8-7-18-14(11-26)9-16(20(28)25(18)2)15-5-3-4-6-17(15)23/h3-6,9-10,12H,7-8,11H2,1-2H3
• InChIKey: CWLRCRATVKPSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-methyl-6-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-chlorophenyl)-1-methyl-6-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-chlorophenyl)-1-methyl-6-[(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8581274
• LogD (pH = 7.4): 1.8699981
• Log P: 1.8701516
• 摩尔折射率: 130.8144 cm^3
• 极化性: 44.004475 Å^3
• 极化表面积: 57.92 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.92
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 2