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

• ChemBase编号: 667944
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2cc(O)ccc2)C)cccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1ccccc1c1[nH]nnn1)C
• InChI: InChI=1S/C16H15N5O2/c1-21(10-11-5-4-6-12(22)9-11)16(23)14-8-3-2-7-13(14)15-17-19-20-18-15/h2-9,22H,10H2,1H3,(H,17,18,19,20)
• InChIKey: PXTAMHYHRPBXSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.133267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7832239
• LogD (pH = 7.4): 0.36608058
• Log P: 1.9727061
• 摩尔折射率: 98.8855 cm^3
• 极化性: 32.386524 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -2.48
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4