7-chloro-3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 863418
• 分子式: C24H24ClN3O2S
• 平均质量: 453.98426
• 单一同位素质量: 453.1277757
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)Cl)CCOc1ccccc1)CNC(c1nc(sc1)C)C
• Canonical SMILES: Clc1ccc2c(c1)n(CCOc1ccccc1)c(=O)c(c2)CNC(c1csc(n1)C)C
• InChI: InChI=1S/C24H24ClN3O2S/c1-16(22-15-31-17(2)27-22)26-14-19-12-18-8-9-20(25)13-23(18)28(24(19)29)10-11-30-21-6-4-3-5-7-21/h3-9,12-13,15-16,26H,10-11,14H2,1-2H3
• InChIKey: GJWDPZHDFHDEQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1-(2-phenoxyethyl)quinolin-2-one
• 别名: 7-chloro-3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1-(2-phenoxyethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8050904
• LogD (pH = 7.4): 4.162232
• Log P: 4.3063474
• 摩尔折射率: 124.5494 cm^3
• 极化性: 48.14798 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.77
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8