N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 404764
• 分子式: C31H39N5O3
• 平均质量: 529.67306
• 单一同位素质量: 529.30529013
• SMILES: n1c2c(cc(c1c1ccc(cc1)C)CN(C(=O)CCn1nc(cc1C)C)CCN(C)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1nc(cc1C)C)CCN(C)C)c(n2)c1ccc(cc1)C)OC
• InChI: InChI=1S/C31H39N5O3/c1-21-8-10-24(11-9-21)30-25(19-26-27(38-6)12-13-28(39-7)31(26)32-30)20-35(17-16-34(4)5)29(37)14-15-36-23(3)18-22(2)33-36/h8-13,18-19H,14-17,20H2,1-7H3
• InChIKey: NRJCZCCOFJXNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-{[5,8-dimethoxy-2-(4-methylphenyl)-3-quinolinyl]methyl}-N-[2-(dimethylamino)ethyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.361709
• LogD (pH = 7.4): 3.1204603
• Log P: 4.21937
• 摩尔折射率: 166.387 cm^3
• 极化性: 62.12952 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.57
• LOG S: -5.3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8