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

• ChemBase编号: 523599
• 分子式: C30H37N5O3
• 平均质量: 515.64648
• 单一同位素质量: 515.28964007
• SMILES: n1c2c(cc(c1c1ccc(cc1)C)CN(C(=O)CCn1nc(cc1)C)CCN(C)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1ccc(n1)C)CCN(C)C)c(n2)c1ccc(cc1)C)OC
• InChI: InChI=1S/C30H37N5O3/c1-21-7-9-23(10-8-21)29-24(19-25-26(37-5)11-12-27(38-6)30(25)31-29)20-34(18-17-33(3)4)28(36)14-16-35-15-13-22(2)32-35/h7-13,15,19H,14,16-18,20H2,1-6H3
• InChIKey: HLRPALZCEAZBSQ-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}-N-[2-(dimethylamino)ethyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[5,8-dimethoxy-2-(4-methylphenyl)-3-quinolinyl]methyl}-N-[2-(dimethylamino)ethyl]-3-(3-methyl-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): 1.1641036
• LogD (pH = 7.4): 2.9209237
• Log P: 4.0198083
• 摩尔折射率: 161.2373 cm^3
• 极化性: 60.365086 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: 5.3
• LOG S: -4.72
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8