1-(cyclohexylmethyl)-6,7-dimethoxy-3-({[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 325154
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1c(n(nc1C)C)C)CC1CCCCC1
• Canonical SMILES: COc1cc2c(cc1OC)cc(c(=O)n2CC1CCCCC1)CNCc1c(C)nn(c1C)C
• InChI: InChI=1S/C26H36N4O3/c1-17-22(18(2)29(3)28-17)15-27-14-21-11-20-12-24(32-4)25(33-5)13-23(20)30(26(21)31)16-19-9-7-6-8-10-19/h11-13,19,27H,6-10,14-16H2,1-5H3
• InChIKey: YTZWPAMXVNWQRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6,7-dimethoxy-3-({[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-6,7-dimethoxy-3-({[(trimethylpyrazol-4-yl)methyl]amino}methyl)quinolin-2-one
• 别名: 1-(cyclohexylmethyl)-6,7-dimethoxy-3-({[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79005384
• LogD (pH = 7.4): 2.5207717
• Log P: 3.1838918
• 摩尔折射率: 142.8876 cm^3
• 极化性: 50.241177 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.94
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6