N-(butan-2-yl)-1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 447971
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C1(C(=O)N(Cc2ccncc2)C(CC)C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: CCC(N(C(=O)C1(CC1)c1ccc(cc1)OC)Cc1ccncc1)C
• InChI: InChI=1S/C21H26N2O2/c1-4-16(2)23(15-17-9-13-22-14-10-17)20(24)21(11-12-21)18-5-7-19(25-3)8-6-18/h5-10,13-14,16H,4,11-12,15H2,1-3H3
• InChIKey: MZAUKQCRVAAADT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)-N-(sec-butyl)cyclopropane-1-carboxamide
• 别名: N-(sec-butyl)-1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4221125
• LogD (pH = 7.4): 3.5300934
• Log P: 3.531713
• 摩尔折射率: 98.8648 cm^3
• 极化性: 38.592854 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.75
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7