1-(4-methoxyphenyl)-2,2-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 731458
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1nnn[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C15H19N5O2/c1-14(2)9-15(14,10-4-6-11(22-3)7-5-10)13(21)16-8-12-17-19-20-18-12/h4-7H,8-9H2,1-3H3,(H,16,21)(H,17,18,19,20)
• InChIKey: XGWONGITDRAZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-(1H-tetrazol-5-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 4.1133018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.055418927
• LogD (pH = 7.4): -0.45705757
• Log P: 1.1458266
• 摩尔折射率: 83.0449 cm^3
• 极化性: 30.904932 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.21
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5