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

• ChemBase编号: 554621
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c12c(n(c(c1CC(=O)NC(c1nc(no1)CC)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC(c1onc(n1)CC)C
• InChI: InChI=1S/C22H32N4O3/c1-7-9-26-14(4)15(20-16(26)11-22(5,6)12-17(20)27)10-19(28)23-13(3)21-24-18(8-2)25-29-21/h13H,7-12H2,1-6H3,(H,23,28)
• InChIKey: RYLQHDTZAGKJMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-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-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-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

• 质子供体: 1
• LogD (pH = 5.5): 3.2686388
• LogD (pH = 7.4): 3.2686362
• Log P: 3.268639
• 摩尔折射率: 113.7871 cm^3
• 极化性: 42.51885 Å^3
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.551513
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.15
• LOG S: -4.81
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5