N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-3-(2,6-dimethylphenoxy)azetidine-1-carboxamide

• ChemBase编号: 614437
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(nnn1)CCCC)NC(=O)N1CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: CCCCn1nnnc1NC(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C17H24N6O2/c1-4-5-9-23-16(19-20-21-23)18-17(24)22-10-14(11-22)25-15-12(2)7-6-8-13(15)3/h6-8,14H,4-5,9-11H2,1-3H3,(H,18,19,21,24)
• InChIKey: XKQRAYPZFGVWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-3-(2,6-dimethylphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-(1-butyl-1,2,3,4-tetrazol-5-yl)-3-(2,6-dimethylphenoxy)azetidine-1-carboxamide
• 别名: N-(1-butyl-1H-tetrazol-5-yl)-3-(2,6-dimethylphenoxy)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.745077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2712777
• LogD (pH = 7.4): 3.2532985
• Log P: 3.2715123
• 摩尔折射率: 108.5504 cm^3
• 极化性: 35.498768 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 4.12
• LOG S: -5.23
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6