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

• ChemBase编号: 492878
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1nc(cs1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C17H20N4O3S/c1-3-24-7-6-21-14-5-4-12(8-13(14)20-17(21)23)16(22)18-9-15-19-11(2)10-25-15/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,22)(H,20,23)
• InChIKey: LYTVFKUIFZYZPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.730772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1622119
• LogD (pH = 7.4): 1.1623563
• Log P: 1.1623601
• 摩尔折射率: 96.6174 cm^3
• 极化性: 35.698025 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.87
• LOG S: -3.29
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 7