N-{[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}-N-cyclopropylacetamide

• ChemBase编号: 385482
• 分子式: C22H21ClN2O
• 平均质量: 364.86794
• 单一同位素质量: 364.13424098
• SMILES: n1c(c(CN(C2CC2)C(=O)C)cc2c1c(ccc2)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc2c(C)cccc2cc1CN(C1CC1)C(=O)C
• InChI: InChI=1S/C22H21ClN2O/c1-14-5-3-6-16-11-18(13-25(15(2)26)20-9-10-20)22(24-21(14)16)17-7-4-8-19(23)12-17/h3-8,11-12,20H,9-10,13H2,1-2H3
• InChIKey: YQZZUJWKJIFDDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}-N-cyclopropylacetamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}-N-cyclopropylacetamide
• 别名: N-{[2-(3-chlorophenyl)-8-methyl-3-quinolinyl]methyl}-N-cyclopropylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.914609
• LogD (pH = 7.4): 4.9152894
• Log P: 4.915298
• 摩尔折射率: 104.6146 cm^3
• 极化性: 43.10792 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.13
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4