2-hydroxy-3-(2-methylphenoxy)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]propanamide

• ChemBase编号: 605403
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(c(nnn1)CNC(=O)C(COc1c(C)cccc1)O)c1ccccc1
• Canonical SMILES: O=C(C(COc1ccccc1C)O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-13-7-5-6-10-16(13)26-12-15(24)18(25)19-11-17-20-21-22-23(17)14-8-3-2-4-9-14/h2-10,15,24H,11-12H2,1H3,(H,19,25)
• InChIKey: WLPCPNBQKJLXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-(2-methylphenoxy)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]propanamide
• IUPAC传统名: 2-hydroxy-3-(2-methylphenoxy)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]propanamide
• 别名: 2-hydroxy-3-(2-methylphenoxy)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.123344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5806308
• LogD (pH = 7.4): 1.5806231
• Log P: 1.5806309
• 摩尔折射率: 97.278 cm^3
• 极化性: 36.902054 Å^3
• 极化表面积: 102.16 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: 6
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.29
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 7