2-(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 635216
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1C(=O)C(c2c1c(cc(c2)C)C)CC(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)CC1C(=O)Nc2c1cc(C)cc2C
• InChI: InChI=1S/C18H23N5O2/c1-4-5-23-10-20-22-15(23)9-19-16(24)8-14-13-7-11(2)6-12(3)17(13)21-18(14)25/h6-7,10,14H,4-5,8-9H2,1-3H3,(H,19,24)(H,21,25)
• InChIKey: MZCSPVNRYQQYPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.854768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0045453
• LogD (pH = 7.4): 1.004661
• Log P: 1.004664
• 摩尔折射率: 98.507 cm^3
• 极化性: 35.731686 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.12
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6