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

• ChemBase编号: 684466
• 分子式: C25H27N3OS
• 平均质量: 417.56638
• 单一同位素质量: 417.1874835
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CNC(c1nc(sc1)C)C)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1c(=O)c(CNC(c2csc(n2)C)C)cc2c1cc(C)cc2
• InChI: InChI=1S/C25H27N3OS/c1-16-6-5-7-20(10-16)14-28-24-11-17(2)8-9-21(24)12-22(25(28)29)13-26-18(3)23-15-30-19(4)27-23/h5-12,15,18,26H,13-14H2,1-4H3
• InChIKey: WNZPUDNIDTZOMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1-[(3-methylphenyl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1-[(3-methylphenyl)methyl]quinolin-2-one
• 别名: 7-methyl-1-(3-methylbenzyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2950861
• LogD (pH = 7.4): 4.6614842
• Log P: 4.809569
• 摩尔折射率: 123.8874 cm^3
• 极化性: 47.29705 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.84
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6