5-methoxy-1-methyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 354537
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C16H18N4O3S/c1-20-12-5-4-11(22-2)6-10(12)7-13(20)16(21)17-8-15-18-14(9-24-3)19-23-15/h4-7H,8-9H2,1-3H3,(H,17,21)
• InChIKey: RCBRTBSXSQALFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-indole-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.64

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.469241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7971766
• LogD (pH = 7.4): 1.7971766
• Log P: 1.7971766
• 摩尔折射率: 94.0173 cm^3
• 极化性: 35.949936 Å^3
• 极化表面积: 82.18 Å^2