2-[(1-ethyl-1H-indol-3-yl)sulfanyl]-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 613778
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: n1(cc(c2c1cccc2)SCC(=O)NCc1nocc1)CC
• Canonical SMILES: CCn1cc(c2c1cccc2)SCC(=O)NCc1nocc1
• InChI: InChI=1S/C16H17N3O2S/c1-2-19-10-15(13-5-3-4-6-14(13)19)22-11-16(20)17-9-12-7-8-21-18-12/h3-8,10H,2,9,11H2,1H3,(H,17,20)
• InChIKey: DBSCRDBGJWELGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-1H-indol-3-yl)sulfanyl]-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[(1-ethylindol-3-yl)sulfanyl]-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-[(1-ethyl-1H-indol-3-yl)thio]-N-(3-isoxazolylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.435155
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0345821
• LogD (pH = 7.4): 2.034582
• Log P: 2.0345821
• 摩尔折射率: 88.0322 cm^3
• 极化性: 34.4878 Å^3
• 极化表面积: 60.06 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.1
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5