N-[(2,4-dihydroxyphenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 527824
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1c(cc(cc1)O)O)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccc(cc1O)O
• InChI: InChI=1S/C19H21N3O5/c1-2-27-8-7-22-16-6-4-12(9-15(16)21-19(22)26)18(25)20-11-13-3-5-14(23)10-17(13)24/h3-6,9-10,23-24H,2,7-8,11H2,1H3,(H,20,25)(H,21,26)
• InChIKey: CDZGXIDPKAFMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dihydroxyphenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2,4-dihydroxyphenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-(2,4-dihydroxybenzyl)-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.071718
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.6917843
• LogD (pH = 7.4): 1.6828008
• Log P: 1.6919
• 摩尔折射率: 101.4523 cm^3
• 极化性: 37.351376 Å^3
• 极化表面积: 111.13 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: 5
• 质子供体: 4
• Log P: 1.02
• LOG S: -2.36
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 7