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

• ChemBase编号: 424242
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)CSc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CSc1ccncc1)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C19H22N4OS/c1-3-23(19(24)13-25-15-6-9-20-10-7-15)11-8-18-21-16-5-4-14(2)12-17(16)22-18/h4-7,9-10,12H,3,8,11,13H2,1-2H3,(H,21,22)
• InChIKey: KHRDNSAYVQAVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-2-(pyridin-4-ylthio)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): 1.8400412
• LogD (pH = 7.4): 2.3703346
• Log P: 2.3819892
• 摩尔折射率: 101.8471 cm^3
• 极化性: 40.417725 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.08
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7