N-[(3-cyclopropyl-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: 657027
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c12c(n(c(c1CC(=O)NCc1nc(no1)C1CC1)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1onc(n1)C1CC1
• InChI: InChI=1S/C22H30N4O3/c1-5-8-26-13(2)15(20-16(26)10-22(3,4)11-17(20)27)9-18(28)23-12-19-24-21(25-29-19)14-6-7-14/h14H,5-12H2,1-4H3,(H,23,28)
• InChIKey: VAIBBXJTSHMARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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: 12.751094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8103704
• LogD (pH = 7.4): 2.8103685
• Log P: 2.8103704
• 摩尔折射率: 112.0655 cm^3
• 极化性: 41.79854 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: 2.25
• LOG S: -4.03
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 7