2-hydroxy-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 522259
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CC=C)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1O)n1cnnn1)Cc1ccccc1C
• InChI: InChI=1S/C19H19N5O2/c1-3-10-23(12-15-7-5-4-6-14(15)2)19(26)17-9-8-16(11-18(17)25)24-13-20-21-22-24/h3-9,11,13,25H,1,10,12H2,2H3
• InChIKey: LOUONHLXTUGLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-allyl-2-hydroxy-N-(2-methylbenzyl)-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

Provided by Chembridge

• LOG S: -4.11
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.44

JChem

• 摩尔折射率: 102.6621 cm^3
• 极化性: 37.578266 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.993265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6228592
• LogD (pH = 7.4): 3.526377
• Log P: 3.6242416