N-[(2-methoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 455585
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)N(Cc1c(OC)cccc1)CC=C)c2
• Canonical SMILES: C=CCN(C(=O)c1ccc2c(c1)[nH]c(=O)[nH]2)Cc1ccccc1OC
• InChI: InChI=1S/C19H19N3O3/c1-3-10-22(12-14-6-4-5-7-17(14)25-2)18(23)13-8-9-15-16(11-13)21-19(24)20-15/h3-9,11H,1,10,12H2,2H3,(H2,20,21,24)
• InChIKey: QOZFVQSEZDCSLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• 别名: N-allyl-N-(2-methoxybenzyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.510262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7414534
• LogD (pH = 7.4): 2.7414503
• Log P: 2.7414534
• 摩尔折射率: 99.1051 cm^3
• 极化性: 35.828594 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.11
• LOG S: -4.31
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 6