2-(2,5-dimethylphenoxy)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide

• ChemBase编号: 442810
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)C(Oc2c(ccc(c2)C)C)C)ccc1
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H21N5O2/c1-12-7-8-13(2)17(9-12)26-14(3)19(25)20-11-15-5-4-6-16(10-15)18-21-23-24-22-18/h4-10,14H,11H2,1-3H3,(H,20,25)(H,21,22,23,24)
• InChIKey: VNKJGOKILYFSTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2918215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2211897
• LogD (pH = 7.4): 1.71248
• Log P: 3.3109314
• 摩尔折射率: 111.8758 cm^3
• 极化性: 38.03371 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.21
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6