N-[2-methyl-6-(propan-2-yl)phenyl]-2-{[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}acetamide

• ChemBase编号: 453986
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(nnn[nH]1)C(NCC(=O)Nc1c(C(C)C)cccc1C)C
• Canonical SMILES: O=C(Nc1c(C)cccc1C(C)C)CNC(c1[nH]nnn1)C
• InChI: InChI=1S/C15H22N6O/c1-9(2)12-7-5-6-10(3)14(12)17-13(22)8-16-11(4)15-18-20-21-19-15/h5-7,9,11,16H,8H2,1-4H3,(H,17,22)(H,18,19,20,21)
• InChIKey: SPOKHGUOCHXPEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-6-(propan-2-yl)phenyl]-2-{[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(2-isopropyl-6-methylphenyl)-2-{[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}acetamide
• 别名: N-(2-isopropyl-6-methylphenyl)-2-{[1-(1H-tetrazol-5-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 5.409219
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.67596376
• LogD (pH = 7.4): 0.49481225
• Log P: 0.65017474
• 摩尔折射率: 88.9814 cm^3
• 极化性: 32.295372 Å^3
• 极化表面积: 95.59 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: 3
• Log P: -0.09
• LOG S: -2.64
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6