N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 331560
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1nn(c(n1)C)CCC(=O)N(Cc1c(OCC)cccc1)C1CC1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)CCn1nnnc1C)C1CC1
• InChI: InChI=1S/C17H23N5O2/c1-3-24-16-7-5-4-6-14(16)12-21(15-8-9-15)17(23)10-11-22-13(2)18-19-20-22/h4-7,15H,3,8-12H2,1-2H3
• InChIKey: CGUDONJRWYFFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-3-(5-methyl-1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2203557
• LogD (pH = 7.4): 1.2203563
• Log P: 1.2203563
• 摩尔折射率: 103.4105 cm^3
• 极化性: 34.498035 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.19
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8