N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase编号: 495007
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1(cc(c2c1cccc2)SCC(=O)NCC1ON=C(C1)CC)C
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H21N3O2S/c1-3-12-8-13(22-19-12)9-18-17(21)11-23-16-10-20(2)15-7-5-4-6-14(15)16/h4-7,10,13H,3,8-9,11H2,1-2H3,(H,18,21)
• InChIKey: FHCNYNFFNMXAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.516064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5165849
• LogD (pH = 7.4): 2.5279768
• Log P: 2.5281239
• 摩尔折射率: 92.7184 cm^3
• 极化性: 36.97387 Å^3
• 极化表面积: 55.62 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.99
• 极化表面积: 55.62 Å^2
• 可自由旋转的化学键: 6