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

• ChemBase编号: 580937
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(CC(c2cc(O)ccc2)O)CC)cccc1
• Canonical SMILES: CCN(C(=O)c1ccccc1c1[nH]nnn1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C18H19N5O3/c1-2-23(11-16(25)12-6-5-7-13(24)10-12)18(26)15-9-4-3-8-14(15)17-19-21-22-20-17/h3-10,16,24-25H,2,11H2,1H3,(H,19,20,21,22)
• InChIKey: JVLMEGHDNYSTBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1332407
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.50967455
• LogD (pH = 7.4): 0.0920162
• Log P: 1.6991792
• 摩尔折射率: 109.5966 cm^3
• 极化性: 36.69837 Å^3
• 极化表面积: 115.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.31
• LOG S: -2.77
• 极化表面积: 115.23 Å^2
• 可自由旋转的化学键: 6