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

• ChemBase编号: 753436
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2ccc(cc2)OC)CCOC)cccc1
• Canonical SMILES: COCCN(C(=O)c1ccccc1c1nnn[nH]1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H21N5O3/c1-26-12-11-24(13-14-7-9-15(27-2)10-8-14)19(25)17-6-4-3-5-16(17)18-20-22-23-21-18/h3-10H,11-13H2,1-2H3,(H,20,21,22,23)
• InChIKey: KSXQODSDVBZADS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1331153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88210326
• LogD (pH = 7.4): 0.46914962
• Log P: 2.0716248
• 摩尔折射率: 114.4113 cm^3
• 极化性: 38.679394 Å^3
• 极化表面积: 93.23 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: 1
• Log P: 1.02
• LOG S: -2.75
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 8