N-[(2-ethoxyphenyl)methyl]-N-ethyl-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 736851
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N(Cc2c(OCC)cccc2)CC)cc1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)Cc1ccc(cc1)n1nnnc1C)CC
• InChI: InChI=1S/C21H25N5O2/c1-4-25(15-18-8-6-7-9-20(18)28-5-2)21(27)14-17-10-12-19(13-11-17)26-16(3)22-23-24-26/h6-13H,4-5,14-15H2,1-3H3
• InChIKey: VKMYHKMHMJGMIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.69231
• LogD (pH = 7.4): 2.6923103
• Log P: 2.6923106
• 摩尔折射率: 110.9298 cm^3
• 极化性: 41.782036 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: 2.54
• LOG S: -4.14
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8