5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[3-(methylsulfanyl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 446018
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C17H20N4O2S/c1-12-19-14-6-3-4-7-16(14)21(12)11-13-10-15(20-23-13)17(22)18-8-5-9-24-2/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,18,22)
• InChIKey: NHIAAXBWXMELLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[3-(methylsulfanyl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[3-(methylsulfanyl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[3-(methylthio)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.331548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4343761
• LogD (pH = 7.4): 2.0624096
• Log P: 2.0836675
• 摩尔折射率: 95.6784 cm^3
• 极化性: 37.011543 Å^3
• 极化表面积: 72.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.2
• 极化表面积: 72.95 Å^2