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

• ChemBase编号: 509036
• 分子式: C14H26N6O
• 平均质量: 294.39584
• 单一同位素质量: 294.21680948
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)Cn1nnnc1CN(C(C)C)C)CC(=C)C
• InChI: InChI=1S/C14H26N6O/c1-7-19(8-11(2)3)14(21)10-20-13(15-16-17-20)9-18(6)12(4)5/h12H,2,7-10H2,1,3-6H3
• InChIKey: VVVQLCQCIPAEPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46452183
• LogD (pH = 7.4): 0.5371152
• Log P: 0.5904698
• 摩尔折射率: 96.4652 cm^3
• 极化性: 31.83416 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: 0.18
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6