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

• ChemBase编号: 394420
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: n1c(noc1CN(C(=O)C1Sc2c(C1)cccc2)C)c1ccncc1
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C18H16N4O2S/c1-22(18(23)15-10-13-4-2-3-5-14(13)25-15)11-16-20-17(21-24-16)12-6-8-19-9-7-12/h2-9,15H,10-11H2,1H3
• InChIKey: BHXMUVZPFIOFBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.39214
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5303237
• LogD (pH = 7.4): 2.530866
• Log P: 2.5308728
• 摩尔折射率: 107.5295 cm^3
• 极化性: 37.148567 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.87
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4