5-[2-(methylsulfanyl)phenoxymethyl]-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 828233
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C18H21N3O4S/c1-26-16-8-3-2-7-15(16)24-11-12-10-14(21-25-12)18(23)20-13-6-4-5-9-19-17(13)22/h2-3,7-8,10,13H,4-6,9,11H2,1H3,(H,19,22)(H,20,23)/t13-/m0/s1
• InChIKey: TZJRMCXCNJSFRO-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)phenoxymethyl]-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[2-(methylsulfanyl)phenoxymethyl]-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[2-(methylthio)phenoxy]methyl}-N-[(3S)-2-oxo-3-azepanyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.1934805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8700172
• LogD (pH = 7.4): 1.870011
• Log P: 1.8700172
• 摩尔折射率: 99.5061 cm^3
• 极化性: 37.742817 Å^3

Provided by Chembridge

• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.57