N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-methylthiophene-2-carboxamide

• ChemBase编号: 634904
• 分子式: C26H25ClN2O3S
• 平均质量: 481.0063
• 单一同位素质量: 480.12744135
• SMILES: c1(nc2c(cc1CN(C(=O)c1c(ccs1)C)CCOC)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: COCCN(C(=O)c1sccc1C)Cc1cc2ccc(cc2nc1c1ccccc1OC)Cl
• InChI: InChI=1S/C26H25ClN2O3S/c1-17-10-13-33-25(17)26(30)29(11-12-31-2)16-19-14-18-8-9-20(27)15-22(18)28-24(19)21-6-4-5-7-23(21)32-3/h4-10,13-15H,11-12,16H2,1-3H3
• InChIKey: MPZLZKIEMWNRAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-methylthiophene-2-carboxamide
• 别名: N-{[7-chloro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.0120206
• LogD (pH = 7.4): 6.0121408
• Log P: 6.012142
• 摩尔折射率: 132.4705 cm^3
• 极化性: 53.183056 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.14
• LOG S: -5.56
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6