N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 852445
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(noc1CCNC(=O)c1sc2c(c1)CCCC2)c1cnccc1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N4O2S/c23-18(15-10-12-4-1-2-6-14(12)25-15)20-9-7-16-21-17(22-24-16)13-5-3-8-19-11-13/h3,5,8,10-11H,1-2,4,6-7,9H2,(H,20,23)
• InChIKey: BFJIABJIGSUYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.654576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4600415
• LogD (pH = 7.4): 3.465754
• Log P: 3.4658275
• 摩尔折射率: 106.8526 cm^3
• 极化性: 36.10613 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.93
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5