N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 776146
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc(sc1C)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)c1nc(sc1C)C)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C18H22N4O2S/c1-5-22(18(23)17-11(2)25-12(3)19-17)9-8-16-20-14-7-6-13(24-4)10-15(14)21-16/h6-7,10H,5,8-9H2,1-4H3,(H,20,21)
• InChIKey: AHJUKZJVUQIZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1480396
• LogD (pH = 7.4): 2.594021
• Log P: 2.604854
• 摩尔折射率: 98.0245 cm^3
• 极化性: 38.264168 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.78
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6