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

• ChemBase编号: 691131
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1n[nH]c(n1)CCCNC(=O)C(Oc1c(ccc(c1)C)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCCCc1nnn[nH]1
• InChI: InChI=1S/C15H21N5O2/c1-10-6-7-11(2)13(9-10)22-12(3)15(21)16-8-4-5-14-17-19-20-18-14/h6-7,9,12H,4-5,8H2,1-3H3,(H,16,21)(H,17,18,19,20)
• InChIKey: ZWAVDXRBBSJTND-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)propyl]propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-[3-(1H-tetrazol-5-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 4.4443083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.89920473
• LogD (pH = 7.4): 0.29201624
• Log P: 1.8850017
• 摩尔折射率: 85.5556 cm^3
• 极化性: 31.479128 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.38
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7