3-[(ethylamino)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 386791
• 分子式: C23H23F3N2O
• 平均质量: 400.4367296
• 单一同位素质量: 400.17624803
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNCC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCNCc1cc2cc3CCCc3cc2n(c1=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N2O/c1-2-27-13-19-11-18-10-16-6-4-7-17(16)12-21(18)28(22(19)29)14-15-5-3-8-20(9-15)23(24,25)26/h3,5,8-12,27H,2,4,6-7,13-14H2,1H3
• InChIKey: MOPSHEDNZLMBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(ethylamino)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-[(ethylamino)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-[(ethylamino)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: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.814596
• LogD (pH = 7.4): 3.260324
• Log P: 4.8685017
• 摩尔折射率: 109.1751 cm^3
• 极化性: 40.21382 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.78
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 3