1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 764209
• 分子式: C21H24ClN3O3S
• 平均质量: 433.95156
• 单一同位素质量: 433.12269032
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNC(c1nc(sc1)C)C)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CNC(c3csc(n3)C)C)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C21H24ClN3O3S/c1-12(22)10-25-18-8-20(28-5)19(27-4)7-15(18)6-16(21(25)26)9-23-13(2)17-11-29-14(3)24-17/h6-8,11,13,23H,1,9-10H2,2-5H3
• InChIKey: WIPLRZVXRHEXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)quinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-6,7-dimethoxy-3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2037101
• LogD (pH = 7.4): 2.5650315
• Log P: 2.7109234
• 摩尔折射率: 115.9977 cm^3
• 极化性: 44.50633 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.71
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6