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

• ChemBase编号: 619093
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(n(nnn1)CCCC(=O)N(CC#C)CC=C)CN1CCOCC1
• Canonical SMILES: C=CCN(C(=O)CCCn1nnnc1CN1CCOCC1)CC#C
• InChI: InChI=1S/C16H24N6O2/c1-3-7-21(8-4-2)16(23)6-5-9-22-15(17-18-19-22)14-20-10-12-24-13-11-20/h1,4H,2,5-14H2
• InChIKey: VSUZAGRNTKOMQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2960844
• LogD (pH = 7.4): -0.24846801
• Log P: -0.24782589
• 摩尔折射率: 104.3763 cm^3
• 极化性: 34.412292 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.34
• LOG S: -0.41
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 10