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

• ChemBase编号: 632918
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nnnc1)c1ccc(C(=O)N(CCOc2c(CC)cccc2)C)cc1
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)c1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C19H21N5O2/c1-3-15-6-4-5-7-18(15)26-13-12-23(2)19(25)16-8-10-17(11-9-16)24-14-20-21-22-24/h4-11,14H,3,12-13H2,1-2H3
• InChIKey: NXFDXFRSKAAIAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.910702
• LogD (pH = 7.4): 2.9107022
• Log P: 2.9107022
• 摩尔折射率: 102.0591 cm^3
• 极化性: 37.893078 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 3.21
• LOG S: -4.5
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7