4-[2-(dimethylamino)ethyl]-1-{7-methoxy-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}-1,4-diazepan-5-one

• ChemBase编号: 612532
• 分子式: C28H34F3N5O2
• 平均质量: 529.5970696
• 单一同位素质量: 529.26646001
• SMILES: c1(nc2c(cc1CNCc1c(C(F)(F)F)cccc1)ccc(c2)OC)N1CCC(=O)N(CC1)CCN(C)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCc1ccccc1C(F)(F)F)N1CCC(=O)N(CC1)CCN(C)C
• InChI: InChI=1S/C28H34F3N5O2/c1-34(2)12-13-35-14-15-36(11-10-26(35)37)27-22(16-20-8-9-23(38-3)17-25(20)33-27)19-32-18-21-6-4-5-7-24(21)28(29,30)31/h4-9,16-17,32H,10-15,18-19H2,1-3H3
• InChIKey: OVQYQSCYFFXQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)ethyl]-1-{7-methoxy-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(dimethylamino)ethyl]-1-{7-methoxy-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}-1,4-diazepan-5-one
• 别名: 4-[2-(dimethylamino)ethyl]-1-[7-methoxy-3-({[2-(trifluoromethyl)benzyl]amino}methyl)-2-quinolinyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5544863
• LogD (pH = 7.4): 1.9313295
• Log P: 4.038926
• 摩尔折射率: 143.4686 cm^3
• 极化性: 54.888996 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -3.45
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7