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

• ChemBase编号: 464558
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N(CCc1nc(on1)C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C22H32N4O3/c1-7-9-26-14(2)16(21-17(26)12-22(4,5)13-18(21)27)11-20(28)25(6)10-8-19-23-15(3)29-24-19/h7-13H2,1-6H3
• InChIKey: GQRZEWLWTFSLBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-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-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-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: 17.381704
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5215404
• LogD (pH = 7.4): 2.5215404
• Log P: 2.5215404
• 摩尔折射率: 114.2624 cm^3
• 极化性: 42.520515 Å^3
• 极化表面积: 81.23 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.49
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7