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

• ChemBase编号: 519833
• 分子式: C12H24N6O2
• 平均质量: 284.35796
• 单一同位素质量: 284.19607404
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)Cn1nnnc1CN(C(C)C)C)C
• InChI: InChI=1S/C12H24N6O2/c1-10(2)17(4)8-11-13-14-15-18(11)9-12(19)16(3)6-7-20-5/h10H,6-9H2,1-5H3
• InChIKey: JLUUAFMMVSSGSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8429167
• LogD (pH = 7.4): -0.8412793
• Log P: -0.78792477
• 摩尔折射率: 89.3154 cm^3
• 极化性: 29.132402 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 0.04
• LOG S: 1.18
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6