N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 762809
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(CCOc1c(CC=C)cccc1)C)c2
• Canonical SMILES: C=CCc1ccccc1OCCN(C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C19H20N4O2/c1-3-6-14-7-4-5-8-18(14)25-12-11-23(2)19(24)15-9-10-16-17(13-15)21-22-20-16/h3-5,7-10,13H,1,6,11-12H2,2H3,(H,20,21,22)
• InChIKey: WOVAOOPAIXXPAR-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}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[2-(2-allylphenoxy)ethyl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.207871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3410645
• LogD (pH = 7.4): 3.280721
• Log P: 3.3418949
• 摩尔折射率: 97.7694 cm^3
• 极化性: 37.684174 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.54
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7