N-[2-(1,3-thiazol-4-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 654529
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c12c(n(c(c1CC(=O)NCCc1ncsc1)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCc1cscn1
• InChI: InChI=1S/C21H29N3O2S/c1-5-8-24-14(2)16(20-17(24)10-21(3,4)11-18(20)25)9-19(26)22-7-6-15-12-27-13-23-15/h12-13H,5-11H2,1-4H3,(H,22,26)
• InChIKey: YAEPTLPCGJEMAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,3-thiazol-4-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(1,3-thiazol-4-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[2-(1,3-thiazol-4-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.370497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7706797
• LogD (pH = 7.4): 2.770965
• Log P: 2.7709687
• 摩尔折射率: 109.4844 cm^3
• 极化性: 41.566902 Å^3
• 极化表面积: 63.99 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: 1
• Log P: 2.91
• LOG S: -5.89
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5