N-methyl-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: 759700
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N(C(c1nc(no1)C)C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(C(c1onc(n1)C)C)C
• InChI: InChI=1S/C22H32N4O3/c1-8-9-26-13(2)16(20-17(26)11-22(5,6)12-18(20)27)10-19(28)25(7)14(3)21-23-15(4)24-29-21/h14H,8-12H2,1-7H3
• InChIKey: SUUDQNBWSWPNST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-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-methyl-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-methyl-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: 17.381702
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8552558
• LogD (pH = 7.4): 2.8552558
• Log P: 2.8552558
• 摩尔折射率: 114.0569 cm^3
• 极化性: 42.51907 Å^3
• 极化表面积: 81.23 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: 0
• Log P: 3.04
• LOG S: -4.72
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 6