N-({4-hydroxy-1-[2-(methylsulfanyl)acetyl]azepan-4-yl}methyl)-2-phenoxyacetamide

• ChemBase编号: 630322
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: N1(C(=O)CSC)CCC(CNC(=O)COc2ccccc2)(O)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(CC1)(O)CNC(=O)COc1ccccc1
• InChI: InChI=1S/C18H26N2O4S/c1-25-13-17(22)20-10-5-8-18(23,9-11-20)14-19-16(21)12-24-15-6-3-2-4-7-15/h2-4,6-7,23H,5,8-14H2,1H3,(H,19,21)
• InChIKey: QXJLBBDECVNEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[2-(methylsulfanyl)acetyl]azepan-4-yl}methyl)-2-phenoxyacetamide
• IUPAC传统名: N-({4-hydroxy-1-[2-(methylsulfanyl)acetyl]azepan-4-yl}methyl)-2-phenoxyacetamide
• 别名: N-({4-hydroxy-1-[(methylthio)acetyl]-4-azepanyl}methyl)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.949655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3285958
• LogD (pH = 7.4): 0.32859567
• Log P: 0.3285958
• 摩尔折射率: 98.3537 cm^3
• 极化性: 38.499252 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.79
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7