2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 530330
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(C(=O)Nc2c1c(cc(c2)C)C)CC(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCc1noc(n1)CN(C(=O)CC1C(=O)Nc2c1c(C)cc(c2)C)CC
• InChI: InChI=1S/C19H24N4O3/c1-5-15-21-16(26-22-15)10-23(6-2)17(24)9-13-18-12(4)7-11(3)8-14(18)20-19(13)25/h7-8,13H,5-6,9-10H2,1-4H3,(H,20,25)
• InChIKey: MWSUMRDDPIIENB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.82642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7263963
• LogD (pH = 7.4): 2.726395
• Log P: 2.7263966
• 摩尔折射率: 100.6794 cm^3
• 极化性: 36.76458 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: 1.69
• LOG S: -3.24
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6