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

• ChemBase编号: 396783
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: c12c(n(c(c1CC(=O)NCCCSC)C)C(C)C)CC(CC2=O)(C)C
• Canonical SMILES: CSCCCNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C(C)C
• InChI: InChI=1S/C20H32N2O2S/c1-13(2)22-14(3)15(10-18(24)21-8-7-9-25-6)19-16(22)11-20(4,5)12-17(19)23/h13H,7-12H2,1-6H3,(H,21,24)
• InChIKey: KXJUXYFPOFARFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.899324
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.971507
• LogD (pH = 7.4): 2.971507
• Log P: 2.971507
• 摩尔折射率: 107.2183 cm^3
• 极化性: 40.93178 Å^3
• 极化表面积: 51.1 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: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.76
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5