N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 468910
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(N(Cc1c(OC)cccc1)C1CC1)C(n1nnnc1)c1ccccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)C(n1cnnn1)c1ccccc1)C1CC1
• InChI: InChI=1S/C20H21N5O2/c1-27-18-10-6-5-9-16(18)13-24(17-11-12-17)20(26)19(25-14-21-22-23-25)15-7-3-2-4-8-15/h2-10,14,17,19H,11-13H2,1H3
• InChIKey: WBLGFTNTLKIUQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-cyclopropyl-N-(2-methoxybenzyl)-2-phenyl-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4399002
• LogD (pH = 7.4): 2.4399004
• Log P: 2.4399004
• 摩尔折射率: 113.8797 cm^3
• 极化性: 38.624855 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.23
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7