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

• ChemBase编号: 600777
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c12c(n(c(c1CC(=O)NCCNC(=O)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCNC(=O)C
• InChI: InChI=1S/C20H31N3O3/c1-6-9-23-13(2)15(10-18(26)22-8-7-21-14(3)24)19-16(23)11-20(4,5)12-17(19)25/h6-12H2,1-5H3,(H,21,24)(H,22,26)
• InChIKey: MDVUJFDIWLYTTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-acetamidoethyl)-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-acetamidoethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[2-(acetylamino)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: 15.291054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0910809
• LogD (pH = 7.4): 1.0910809
• Log P: 1.0910809
• 摩尔折射率: 102.8798 cm^3
• 极化性: 39.093014 Å^3
• 极化表面积: 80.2 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: 2
• Log P: 2.06
• LOG S: -4.14
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5