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

• ChemBase编号: 487023
• 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(CCOc2cc(OC)ccc2)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1nnn(n1)C)CCOc1cccc(c1)OC
• InChI: InChI=1S/C20H23N5O3/c1-4-25(12-13-28-18-7-5-6-17(14-18)27-3)20(26)16-10-8-15(9-11-16)19-21-23-24(2)22-19/h5-11,14H,4,12-13H2,1-3H3
• InChIKey: NEGILIYIWYPRIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-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): 3.1893928
• LogD (pH = 7.4): 3.1893928
• Log P: 3.1893928
• 摩尔折射率: 129.272 cm^3
• 极化性: 40.417694 Å^3
• 极化表面积: 82.37 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: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.56
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 8