N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 470916
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OCC1)cccc2)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O3S/c1-23-10-14-18-15(22-19-14)9-17-16(20)12-6-7-21-13-5-3-2-4-11(13)8-12/h2-5,12H,6-10H2,1H3,(H,17,20)
• InChIKey: VNYHJUYQXQTQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4374485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1322324
• LogD (pH = 7.4): 2.1322289
• Log P: 2.1322324
• 摩尔折射率: 89.6519 cm^3
• 极化性: 34.014595 Å^3
• 极化表面积: 77.25 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: 1.66
• LOG S: -3.05
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5