N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide

• ChemBase编号: 768617
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(noc1C)CN(C(=O)c1ccc(CSc2ncccc2)cc1)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1ccc(cc1)CSc1ccccn1)C
• InChI: InChI=1S/C18H18N4O2S/c1-13-20-16(21-24-13)11-22(2)18(23)15-8-6-14(7-9-15)12-25-17-5-3-4-10-19-17/h3-10H,11-12H2,1-2H3
• InChIKey: GNNAOOLXEZLMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• 别名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(pyridin-2-ylthio)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1047523
• LogD (pH = 7.4): 3.1079736
• Log P: 3.1080148
• 摩尔折射率: 99.6872 cm^3
• 极化性: 36.91428 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.17
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6