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

• ChemBase编号: 427306
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1nc(on1)CC)C(=O)CCC2)CC1OCCC1
• Canonical SMILES: CCc1onc(n1)CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)CC1CCCO1
• InChI: InChI=1S/C21H28N4O4/c1-3-20-23-18(24-29-20)11-22-19(27)10-15-13(2)25(12-14-6-5-9-28-14)16-7-4-8-17(26)21(15)16/h14H,3-12H2,1-2H3,(H,22,27)
• InChIKey: MOBPAHDJXFTHJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-indol-3-yl]acetamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-[2-methyl-4-oxo-1-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.800929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5487539
• LogD (pH = 7.4): 1.5487523
• Log P: 1.5487539
• 摩尔折射率: 109.2516 cm^3
• 极化性: 40.689316 Å^3
• 极化表面积: 99.25 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.66
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 7