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

• ChemBase编号: 347425
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1c(ncs1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCc1scnc1C
• InChI: InChI=1S/C18H22N4O3S/c1-3-25-9-8-22-15-5-4-13(10-14(15)21-18(22)24)17(23)19-7-6-16-12(2)20-11-26-16/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,23)(H,21,24)
• InChIKey: WBFGQNYTIGCKTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.738131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5099661
• LogD (pH = 7.4): 1.5102882
• Log P: 1.5102942
• 摩尔折射率: 101.9399 cm^3
• 极化性: 37.527565 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -3.81
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 8