3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 445877
• 分子式: C27H26F3N3OS
• 平均质量: 497.5750496
• 单一同位素质量: 497.17486813
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNC(c1nc(sc1)C)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1scc(n1)C(NCc1cc2cc3CCCc3cc2n(c1=O)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C27H26F3N3OS/c1-16(24-15-35-17(2)32-24)31-13-22-11-21-10-19-6-4-7-20(19)12-25(21)33(26(22)34)14-18-5-3-8-23(9-18)27(28,29)30/h3,5,8-12,15-16,31H,4,6-7,13-14H2,1-2H3
• InChIKey: PLMGGKAPHUXPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1-[3-(trifluoromethyl)benzyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.154
• LogD (pH = 7.4): 5.520243
• Log P: 5.66826
• 摩尔折射率: 132.6599 cm^3
• 极化性: 49.370937 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -7.39
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6