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

• ChemBase编号: 719805
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N(CCCOc2ccccc2)C)cc1
• Canonical SMILES: O=C(N(CCCOc1ccccc1)C)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C20H23N5O2/c1-16-21-22-23-25(16)18-11-9-17(10-12-18)15-20(26)24(2)13-6-14-27-19-7-4-3-5-8-19/h3-5,7-12H,6,13-15H2,1-2H3
• InChIKey: ZBVXOVADYDEPOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1159017
• LogD (pH = 7.4): 2.115902
• Log P: 2.115902
• 摩尔折射率: 105.7744 cm^3
• 极化性: 39.945225 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: 2.4
• LOG S: -3.91
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8