2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

• ChemBase编号: 821665
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C20H30N6O/c1-14(2)25(4)12-19-22-23-24-26(19)13-20(27)21-15(3)17-10-9-16-7-5-6-8-18(16)11-17/h9-11,14-15H,5-8,12-13H2,1-4H3,(H,21,27)
• InChIKey: CCOTWIACGVMTAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.101287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5736783
• LogD (pH = 7.4): 2.5753214
• Log P: 2.6286771
• 摩尔折射率: 119.8888 cm^3
• 极化性: 40.77229 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.96
• LOG S: -4.43
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7