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

• ChemBase编号: 707118
• 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)N(Cc1nc(cs1)C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C18H22N4O3S/c1-4-25-8-7-22-15-6-5-13(9-14(15)20-18(22)24)17(23)21(3)10-16-19-12(2)11-26-16/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,20,24)
• InChIKey: KJTLCTKNUBASET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-methyl-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-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-methyl-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: 12.744505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3858896
• LogD (pH = 7.4): 1.3860325
• Log P: 1.3860362
• 摩尔折射率: 101.5141 cm^3
• 极化性: 37.527893 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.45
• LOG S: -2.99
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7