N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 527591
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N(Cc1nc(on1)C)C(C)C)C
• Canonical SMILES: CC(N(C(=O)CSc1cn(c2c1cccc2)C)Cc1noc(n1)C)C
• InChI: InChI=1S/C18H22N4O2S/c1-12(2)22(10-17-19-13(3)24-20-17)18(23)11-25-16-9-21(4)15-8-6-5-7-14(15)16/h5-9,12H,10-11H2,1-4H3
• InChIKey: KHXSEAYGUSRCKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• 别名: N-isopropyl-2-[(1-methyl-1H-indol-3-yl)thio]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.735395
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8297656
• LogD (pH = 7.4): 2.8297656
• Log P: 2.8297656
• 摩尔折射率: 100.9954 cm^3
• 极化性: 39.061096 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 2.53
• LOG S: -3.97
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6