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

• ChemBase编号: 781863
• 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(Cc1cn(nc1)C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)c(CN(Cc2cnn(c2)C)C)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C27H30N4O2/c1-29(15-20-14-28-30(2)16-20)18-24-12-23-11-21-5-4-6-22(21)13-26(23)31(27(24)32)17-19-7-9-25(33-3)10-8-19/h7-14,16H,4-6,15,17-18H2,1-3H3
• InChIKey: BQUISNMPGZMTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 1-(4-methoxybenzyl)-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]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): 1.946287
• LogD (pH = 7.4): 3.6128476
• Log P: 4.0115547
• 摩尔折射率: 143.7267 cm^3
• 极化性: 49.956604 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.23
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 6