N-[1-(3-methyl-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: 709256
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c12c(n(c(c1CC(=O)NC(c1nc(no1)C)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC(c1onc(n1)C)C
• InChI: InChI=1S/C21H30N4O3/c1-7-8-25-13(3)15(19-16(25)10-21(5,6)11-17(19)26)9-18(27)22-12(2)20-23-14(4)24-28-20/h12H,7-11H2,1-6H3,(H,22,27)
• InChIKey: FPOMGWVCKUFTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-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-methyl-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-methyl-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

• Acid pKa: 12.501807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.619669
• LogD (pH = 7.4): 2.6196659
• Log P: 2.6196692
• 摩尔折射率: 109.1602 cm^3
• 极化性: 40.683308 Å^3
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.25
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 6