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

• ChemBase编号: 598602
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)Cc1c2C(=O)CC(Cc2n(c1C)CCC)(C)C)C
• InChI: InChI=1S/C21H32N2O4/c1-7-9-23-14(3)15(10-18(25)22(6)13-19(26)27-8-2)20-16(23)11-21(4,5)12-17(20)24/h7-13H2,1-6H3
• InChIKey: YIRRXEYNVHDTIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.381704
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2735796
• LogD (pH = 7.4): 2.2735796
• Log P: 2.2735796
• 摩尔折射率: 105.9852 cm^3
• 极化性: 40.49521 Å^3
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.76
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 4