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

• ChemBase编号: 781657
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H26N8O/c1-13(2)25(4)11-17-21-22-23-26(17)12-18(27)24(3)10-9-16-19-14-7-5-6-8-15(14)20-16/h5-8,13H,9-12H2,1-4H3,(H,19,20)
• InChIKey: XTWYORIYRIDMLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805591
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7016598
• LogD (pH = 7.4): 0.52276254
• Log P: 0.57996124
• 摩尔折射率: 115.8214 cm^3
• 极化性: 40.44944 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.23
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7