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

• ChemBase编号: 774411
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CN(CCn1nccc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)c(CN(CCn2cccn2)C)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C27H30N4O2/c1-29(13-14-30-12-4-11-28-30)19-24-16-23-15-21-5-3-6-22(21)17-26(23)31(27(24)32)18-20-7-9-25(33-2)10-8-20/h4,7-12,15-17H,3,5-6,13-14,18-19H2,1-2H3
• InChIKey: CZQQDLWWUCLGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-3-({methyl[2-(pyrazol-1-yl)ethyl]amino}methyl)-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 1-(4-methoxybenzyl)-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-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: 0
• LogD (pH = 5.5): 1.5026686
• LogD (pH = 7.4): 3.2759314
• Log P: 4.088803
• 摩尔折射率: 143.2031 cm^3
• 极化性: 49.96061 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 4.03
• LOG S: -4.34
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 7