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

• ChemBase编号: 326903
• 分子式: C27H25F3N2O2
• 平均质量: 466.4948096
• 单一同位素质量: 466.18681271
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNC(c1occc1)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(c1ccco1)NCc1cc2cc3CCCc3cc2n(c1=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H25F3N2O2/c1-17(25-9-4-10-34-25)31-15-22-13-21-12-19-6-3-7-20(19)14-24(21)32(26(22)33)16-18-5-2-8-23(11-18)27(28,29)30/h2,4-5,8-14,17,31H,3,6-7,15-16H2,1H3
• InChIKey: VKPHORKWRUGLPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(furan-2-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-(furan-2-yl)ethyl]amino}methyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-({[1-(2-furyl)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: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.959787
• LogD (pH = 7.4): 5.4766088
• Log P: 5.7129884
• 摩尔折射率: 125.8488 cm^3
• 极化性: 46.681267 Å^3
• 极化表面积: 45.48 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: 4.77
• LOG S: -6.79
• 极化表面积: 47.17 Å^2
• 可自由旋转的化学键: 6