2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 726639
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)Cn1nnnc1CN1CCOCC1)CC#C
• InChI: InChI=1S/C14H20N6O2/c1-3-5-19(6-4-2)14(21)12-20-13(15-16-17-20)11-18-7-9-22-10-8-18/h1,4H,2,5-12H2
• InChIKey: ZCILTTZRFURZCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide
• 别名: N-allyl-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-2-propyn-1-ylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.78844833
• LogD (pH = 7.4): -0.77369124
• Log P: -0.77349985
• 摩尔折射率: 94.9219 cm^3
• 极化性: 30.74719 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 0.07
• LOG S: 0.29
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8