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

• ChemBase编号: 773753
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c12c(n(c(c1CC(=O)NCc1nc(on1)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1noc(n1)C
• InChI: InChI=1S/C20H28N4O3/c1-6-7-24-12(2)14(19-15(24)9-20(4,5)10-16(19)25)8-18(26)21-11-17-22-13(3)27-23-17/h6-11H2,1-5H3,(H,21,26)
• InChIKey: QKEBNJUJEDUQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2,4-oxadiazol-3-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[(5-methyl-1,2,4-oxadiazol-3-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: 12.892103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0951734
• LogD (pH = 7.4): 2.095172
• Log P: 2.0951734
• 摩尔折射率: 104.6663 cm^3
• 极化性: 38.84901 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: 2.27
• LOG S: -3.85
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 6