N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 784701
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nc2c([nH]1)cccc2)Cc1ccccc1OC
• InChI: InChI=1S/C19H19N3O2/c1-3-12-22(13-14-8-4-7-11-17(14)24-2)19(23)18-20-15-9-5-6-10-16(15)21-18/h3-11H,1,12-13H2,2H3,(H,20,21)
• InChIKey: PJVLTUDOMZDJNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1H-1,3-benzodiazole-2-carboxamide
• 别名: N-allyl-N-(2-methoxybenzyl)-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.772926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.232715
• LogD (pH = 7.4): 3.2173173
• Log P: 3.233093
• 摩尔折射率: 93.556 cm^3
• 极化性: 36.73929 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.4
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6