3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-1-[(4-methoxyphenyl)methyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 479989
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNCCn1nc(cc1C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)c(CNCCn2nc(cc2C)C)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C28H32N4O2/c1-19-13-20(2)32(30-19)12-11-29-17-25-15-24-14-22-5-4-6-23(22)16-27(24)31(28(25)33)18-21-7-9-26(34-3)10-8-21/h7-10,13-16,29H,4-6,11-12,17-18H2,1-3H3
• InChIKey: DZLUXJRYECEGIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-1-[(4-methoxyphenyl)methyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-({[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}methyl)-1-[(4-methoxyphenyl)methyl]-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-1-(4-methoxybenzyl)-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.338464
• LogD (pH = 7.4): 3.050727
• Log P: 4.036686
• 摩尔折射率: 147.6496 cm^3
• 极化性: 51.643017 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.42
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7