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

• ChemBase编号: 835637
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1c(noc1C(C)C)CN(C(=O)CSc1cn(c2c1cccc2)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H22N4O2S/c1-12(2)18-19-16(20-24-18)10-22(4)17(23)11-25-15-9-21(3)14-8-6-5-7-13(14)15/h5-9,12H,10-11H2,1-4H3
• InChIKey: RWRPNHKNVAOZOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.798761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2551184
• LogD (pH = 7.4): 3.2551184
• Log P: 3.2551184
• 摩尔折射率: 101.0294 cm^3
• 极化性: 39.060585 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