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

• ChemBase编号: 607425
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(C(NC(=O)Cn1nnnc1CN(C(C)C)C)C)(CC=C)O
• InChI: InChI=1S/C17H30N6O2/c1-7-9-17(25,10-8-2)14(5)18-16(24)12-23-15(19-20-21-23)11-22(6)13(3)4/h7-8,13-14,25H,1-2,9-12H2,3-6H3,(H,18,24)
• InChIKey: NAXNNRQAXTXNBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Log P: 0.78520554
• 摩尔折射率: 111.4815 cm^3
• 极化性: 37.741 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 13.705817
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.26979336
• LogD (pH = 7.4): 0.73184985

Provided by Chembridge

• Log P: 1.03
• LOG S: -1.71
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 7
• 质子供体: 2