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

• ChemBase编号: 374055
• 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)NCc1nc(sc1)CC)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1csc(n1)CC
• InChI: InChI=1S/C18H22N4O3S/c1-3-16-20-13(11-26-16)10-19-17(23)12-5-6-15-14(9-12)21-18(24)22(15)7-8-25-4-2/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,19,23)(H,21,24)
• InChIKey: FBERRLPMCHFTQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.733305
• 质子受体: 4
• 里宾斯基五规则: true
• 质子供体: 2
• LogD (pH = 5.5): 1.8621233
• LogD (pH = 7.4): 1.8628843
• Log P: 1.862896
• 摩尔折射率: 101.2443 cm^3
• 极化性: 37.52799 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.81
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 8