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

• ChemBase编号: 687645
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(CCOc2ccc(cc2)CC)C)cccc1
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C19H21N5O2/c1-3-14-8-10-15(11-9-14)26-13-12-24(2)19(25)17-7-5-4-6-16(17)18-20-22-23-21-18/h4-11H,3,12-13H2,1-2H3,(H,20,21,22,23)
• InChIKey: SUONDOIVMJCVFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1333556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9644597
• LogD (pH = 7.4): 1.551368
• Log P: 3.153838
• 摩尔折射率: 112.4864 cm^3
• 极化性: 37.902298 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.11
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7