N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methoxyethyl)propanamide

• ChemBase编号: 329559
• 分子式: C28H31ClN4O3
• 平均质量: 507.02374
• 单一同位素质量: 506.20846855
• SMILES: c1(nc2c(cc1CN(C(=O)CCn1nc(cc1C)C)CCOC)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: COCCN(C(=O)CCn1nc(cc1C)C)Cc1cc2ccc(cc2nc1c1ccccc1OC)Cl
• InChI: InChI=1S/C28H31ClN4O3/c1-19-15-20(2)33(31-19)12-11-27(34)32(13-14-35-3)18-22-16-21-9-10-23(29)17-25(21)30-28(22)24-7-5-6-8-26(24)36-4/h5-10,15-17H,11-14,18H2,1-4H3
• InChIKey: QIQMXTNIEUPIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methoxyethyl)propanamide
• IUPAC传统名: N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)propanamide
• 别名: N-{[7-chloro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3988914
• LogD (pH = 7.4): 4.4020042
• Log P: 4.4020443
• 摩尔折射率: 152.7118 cm^3
• 极化性: 56.997665 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.37
• LOG S: -6.48
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8