N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 355124
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(Cc2c(c(OC)ccc2)OCC)C)cc1
• Canonical SMILES: CCOc1c(cccc1OC)CN(C(=O)c1ccc(cc1)c1nnn(n1)C)C
• InChI: InChI=1S/C20H23N5O3/c1-5-28-18-16(7-6-8-17(18)27-4)13-24(2)20(26)15-11-9-14(10-12-15)19-21-23-25(3)22-19/h6-12H,5,13H2,1-4H3
• InChIKey: MPZXPZYMOUGSIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-(2-ethoxy-3-methoxybenzyl)-N-methyl-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.120506
• LogD (pH = 7.4): 3.120506
• Log P: 3.120506
• 摩尔折射率: 129.7956 cm^3
• 极化性: 40.414627 Å^3
• 极化表面积: 82.37 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: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.77
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7