5-chloro-2-methoxy-N-methyl-N-(quinolin-5-ylmethyl)benzamide

• ChemBase编号: 583431
• 分子式: C19H17ClN2O2
• 平均质量: 340.80348
• 单一同位素质量: 340.09785547
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(Cc1cccc2c1cccn2)C)Cl
• InChI: InChI=1S/C19H17ClN2O2/c1-22(19(23)16-11-14(20)8-9-18(16)24-2)12-13-5-3-7-17-15(13)6-4-10-21-17/h3-11H,12H2,1-2H3
• InChIKey: QPZNPOIOMPYBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methoxy-N-methyl-N-(quinolin-5-ylmethyl)benzamide
• IUPAC传统名: 5-chloro-2-methoxy-N-methyl-N-(quinolin-5-ylmethyl)benzamide
• 别名: 5-chloro-2-methoxy-N-methyl-N-(5-quinolinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5816557
• LogD (pH = 7.4): 3.5995066
• Log P: 3.5997393
• 摩尔折射率: 94.7317 cm^3
• 极化性: 37.42481 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.45
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4