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

• ChemBase编号: 852765
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(c(onc1C)C)CNC(=O)CSc1cn(c2c1cccc2)C
• Canonical SMILES: O=C(CSc1cn(c2c1cccc2)C)NCc1c(C)noc1C
• InChI: InChI=1S/C17H19N3O2S/c1-11-14(12(2)22-19-11)8-18-17(21)10-23-16-9-20(3)15-7-5-4-6-13(15)16/h4-7,9H,8,10H2,1-3H3,(H,18,21)
• InChIKey: BZCBTENYRRNGDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.95101
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9271911
• LogD (pH = 7.4): 1.9272333
• Log P: 1.9272339
• 摩尔折射率: 93.547 cm^3
• 极化性: 36.17146 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.39
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5