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

• ChemBase编号: 713010
• 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)NCc1nc(no1)C(C)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1onc(n1)C(C)C
• InChI: InChI=1S/C22H32N4O3/c1-7-8-26-14(4)15(20-16(26)10-22(5,6)11-17(20)27)9-18(28)23-12-19-24-21(13(2)3)25-29-19/h13H,7-12H2,1-6H3,(H,23,28)
• InChIKey: DLQUCJYJSPUQGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-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: 12.829017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2808046
• LogD (pH = 7.4): 3.2808032
• Log P: 3.2808046
• 摩尔折射率: 113.8677 cm^3
• 极化性: 42.518795 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

Provided by Chembridge

• 质子受体: 5
• 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