N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-methanesulfonylpyrrolidine-2-carboxamide

• ChemBase编号: 449183
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S(=O)(=O)(N1C(C(=O)NCc2nc3c([nH]2)ccc(c3C)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C16H22N4O3S/c1-10-6-7-12-15(11(10)2)19-14(18-12)9-17-16(21)13-5-4-8-20(13)24(3,22)23/h6-7,13H,4-5,8-9H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: KHYDNWSPFLLZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-methanesulfonylpyrrolidine-2-carboxamide
• IUPAC传统名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-methanesulfonylpyrrolidine-2-carboxamide
• 别名: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1-(methylsulfonyl)prolinamide

理论计算性质

JChem

• Acid pKa: 12.172786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08970158
• LogD (pH = 7.4): 0.52492976
• Log P: 0.53531367
• 摩尔折射率: 90.8826 cm^3
• 极化性: 36.86183 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.63
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3