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

• ChemBase编号: 727573
• 分子式: C22H23ClN4O3S
• 平均质量: 458.96102
• 单一同位素质量: 458.1179393
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1nc2n(c1)c(cs2)C)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CNCc3cn4c(n3)scc4C)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C22H23ClN4O3S/c1-13(23)10-27-18-7-20(30-4)19(29-3)6-15(18)5-16(21(27)28)8-24-9-17-11-26-14(2)12-31-22(26)25-17/h5-7,11-12,24H,1,8-10H2,2-4H3
• InChIKey: PLWOFWDRJVUSCD-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-{[({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-{[({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]methyl}quinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-6,7-dimethoxy-3-({[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]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): 0.6681256
• LogD (pH = 7.4): 2.1613796
• Log P: 2.379868
• 摩尔折射率: 134.4588 cm^3
• 极化性: 46.54486 Å^3
• 极化表面积: 68.1 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.26
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 6