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

• ChemBase编号: 419051
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ncccc2)C)scc2c1CCCC2
• Canonical SMILES: CN(C(=O)c1scc2c1CCCC2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H18N4O2S/c1-22(18(23)16-13-7-3-2-6-12(13)11-25-16)10-15-20-17(21-24-15)14-8-4-5-9-19-14/h4-5,8-9,11H,2-3,6-7,10H2,1H3
• InChIKey: VWMMDNFGRUVLQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7241504
• LogD (pH = 7.4): 3.7241504
• Log P: 3.7241504
• 摩尔折射率: 106.7398 cm^3
• 极化性: 36.10936 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: 3.15
• LOG S: -4.47
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4