1-methyl-3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 821997
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H24N4OS/c1-15-21-18(14-26-15)13-24-9-7-23(8-10-24)12-17-11-16-5-3-4-6-19(16)22(2)20(17)25/h3-6,11,14H,7-10,12-13H2,1-2H3
• InChIKey: JXUSCBQEPDQNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinolin-2-one
• 别名: 1-methyl-3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2786315
• LogD (pH = 7.4): 1.3619171
• Log P: 1.7196563
• 摩尔折射率: 106.0433 cm^3
• 极化性: 40.489452 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.24
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4