N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 830591
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(=O)Nc2c(C1CC(=O)N(Cc1nnc(o1)CC)C(C)C)cc(cc2)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)CC1C(=O)Nc2c1cc(C)cc2)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-5-16-21-22-17(26-16)10-23(11(2)3)18(24)9-14-13-8-12(4)6-7-15(13)20-19(14)25/h6-8,11,14H,5,9-10H2,1-4H3,(H,20,25)
• InChIKey: QZSZQKHVQRHZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.8568125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2692571
• LogD (pH = 7.4): 1.2692556
• Log P: 1.2692571
• 摩尔折射率: 100.1828 cm^3
• 极化性: 36.839077 Å^3
• 极化表面积: 88.33 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: 0.45
• LOG S: -2.18
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6