4-(4-ethoxy-3-methylphenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}butanamide

• ChemBase编号: 367026
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(n(nnn1)C)SCCNC(=O)CCCc1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C17H25N5O2S/c1-4-24-15-9-8-14(12-13(15)2)6-5-7-16(23)18-10-11-25-17-19-20-21-22(17)3/h8-9,12H,4-7,10-11H2,1-3H3,(H,18,23)
• InChIKey: JTIPWUXLOONERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.175464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8633914
• LogD (pH = 7.4): 2.8633914
• Log P: 2.8633914
• 摩尔折射率: 113.5405 cm^3
• 极化性: 38.225266 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.29
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 10