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

• ChemBase编号: 436320
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nnn[nH]1)c1c(NC(=O)C(Oc2c(ccc(c2)C)C)C)cccc1
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)Nc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C18H19N5O2/c1-11-8-9-12(2)16(10-11)25-13(3)18(24)19-15-7-5-4-6-14(15)17-20-22-23-21-17/h4-10,13H,1-3H3,(H,19,24)(H,20,21,22,23)
• InChIKey: XHFUQDJBXFQQPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.160878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.431224
• LogD (pH = 7.4): 2.0021453
• Log P: 3.6040268
• 摩尔折射率: 108.8216 cm^3
• 极化性: 36.1891 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.2
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5