2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-[1-(pyridin-3-yl)propan-2-yl]acetamide

• ChemBase编号: 684951
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(Cc1cccnc1)NC(=O)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C18H20N4OS/c1-12-5-6-15-16(8-12)22-18(21-15)24-11-17(23)20-13(2)9-14-4-3-7-19-10-14/h3-8,10,13H,9,11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: SDCUHYJEXSLBLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-[1-(pyridin-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-[1-(pyridin-3-yl)propan-2-yl]acetamide
• 别名: 2-[(5-methyl-1H-benzimidazol-2-yl)thio]-N-(1-methyl-2-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.663294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.738897
• LogD (pH = 7.4): 2.8786154
• Log P: 2.8808124
• 摩尔折射率: 96.8225 cm^3
• 极化性: 38.594646 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.84
• LOG S: -2.81
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6