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

• ChemBase编号: 321132
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C21H30N4O3/c1-7-8-25-13(2)15(20-16(25)10-21(4,5)11-17(20)26)9-19(27)24(6)12-18-23-22-14(3)28-18/h7-12H2,1-6H3
• InChIKey: GBYZNHKIZOJSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-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-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-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: 17.381704
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1950382
• LogD (pH = 7.4): 1.1950382
• Log P: 1.1950382
• 摩尔折射率: 109.6888 cm^3
• 极化性: 40.683876 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: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -4.4
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4