N-ethyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 416399
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)Cc1nc(sc1)C)CC
• Canonical SMILES: CCN(C(=O)Cc1csc(n1)C)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C18H22N4OS/c1-4-22(18(23)10-14-11-24-13(3)19-14)8-7-17-20-15-6-5-12(2)9-16(15)21-17/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,20,21)
• InChIKey: PVBBXFCMTYIJDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: N-ethyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.07592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.168884
• LogD (pH = 7.4): 2.6000683
• Log P: 2.6102512
• 摩尔折射率: 95.5976 cm^3
• 极化性: 37.78577 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6