1-(cyclohexylmethyl)-3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 687846
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1c(n(nc1)C)C)CC1CCCCC1
• Canonical SMILES: COc1cc2cc(CNCc3cnn(c3C)C)c(=O)n(c2cc1OC)CC1CCCCC1
• InChI: InChI=1S/C25H34N4O3/c1-17-21(15-27-28(17)2)14-26-13-20-10-19-11-23(31-3)24(32-4)12-22(19)29(25(20)30)16-18-8-6-5-7-9-18/h10-12,15,18,26H,5-9,13-14,16H2,1-4H3
• InChIKey: HNGBNSZBQXTYMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6983723
• LogD (pH = 7.4): 2.4245718
• Log P: 3.0525215
• 摩尔折射率: 138.2961 cm^3
• 极化性: 48.480083 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: 2.61
• LOG S: -4.62
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6