2-(4-methyl-1H-1,3-benzodiazol-2-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 536023
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)Nc2cc3c(C(=O)CC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2C)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C22H22N4O2/c1-13-4-2-5-17-20(13)25-21(24-17)18-6-3-11-26(18)22(28)23-15-8-9-16-14(12-15)7-10-19(16)27/h2,4-5,8-9,12,18H,3,6-7,10-11H2,1H3,(H,23,28)(H,24,25)
• InChIKey: FOSUGCCXAAPPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-1,3-benzodiazol-2-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(4-methyl-1H-1,3-benzodiazol-2-yl)-N-(1-oxo-2,3-dihydroinden-5-yl)pyrrolidine-1-carboxamide
• 别名: 2-(4-methyl-1H-benzimidazol-2-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.84627
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2028008
• LogD (pH = 7.4): 3.3998666
• Log P: 3.4031458
• 摩尔折射率: 108.2364 cm^3
• 极化性: 41.656265 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.47
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2