N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-benzothiophene-2-carboxamide

• ChemBase编号: 594258
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(sc2c(c1)cccc2)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cc2c(s1)cccc2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H17N3O2S/c1-10(2)15-17-14(18-21-15)9-19(3)16(20)13-8-11-6-4-5-7-12(11)22-13/h4-8,10H,9H2,1-3H3
• InChIKey: YOJNBZHSKJYRPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• Log P: 3.09
• LOG S: -4.14
• 极化表面积: 59.23 Å^2
• 质子受体: 4
• 质子供体: 0

JChem

• 里宾斯基五规则: true
• LogD (pH = 5.5): 3.6652384
• LogD (pH = 7.4): 3.6652384
• Log P: 3.6652384
• 摩尔折射率: 86.4355 cm^3
• 极化性: 33.179394 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0