N-methyl-1-(4-methylphenyl)-N-(quinolin-5-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 865570
• 分子式: C22H22N2O
• 平均质量: 330.42288
• 单一同位素质量: 330.17321333
• SMILES: C1(C(=O)N(Cc2c3c(nccc3)ccc2)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C22H22N2O/c1-16-8-10-18(11-9-16)22(12-13-22)21(25)24(2)15-17-5-3-7-20-19(17)6-4-14-23-20/h3-11,14H,12-13,15H2,1-2H3
• InChIKey: BCKNXFNEMKXZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(4-methylphenyl)-N-(quinolin-5-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-methyl-1-(4-methylphenyl)-N-(quinolin-5-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-methyl-1-(4-methylphenyl)-N-(5-quinolinylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2641425
• LogD (pH = 7.4): 4.2819943
• Log P: 4.2822275
• 摩尔折射率: 99.8296 cm^3
• 极化性: 39.901913 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: 3.36
• LOG S: -4.48
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4