N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 680264
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1(nnnc1)CC(=O)N(CCOc1c(CC=C)cccc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(C(=O)Cn1cnnn1)C
• InChI: InChI=1S/C15H19N5O2/c1-3-6-13-7-4-5-8-14(13)22-10-9-19(2)15(21)11-20-12-16-17-18-20/h3-5,7-8,12H,1,6,9-11H2,2H3
• InChIKey: ALBASFOVHANUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[2-(2-allylphenoxy)ethyl]-N-methyl-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2137247
• LogD (pH = 7.4): 1.2137249
• Log P: 1.2137249
• 摩尔折射率: 96.0743 cm^3
• 极化性: 31.38042 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.69
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8