N-(dimethyl-1,2-oxazol-4-yl)-2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 331040
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Nc2c(onc2C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C17H18FN5O2/c1-9-15(10(2)25-22-9)21-17(24)23-7-3-4-14(23)16-19-12-6-5-11(18)8-13(12)20-16/h5-6,8,14H,3-4,7H2,1-2H3,(H,19,20)(H,21,24)
• InChIKey: UATSNAMUORTKKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-2-(5-fluoro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.614558
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7555878
• LogD (pH = 7.4): 1.8627701
• Log P: 1.8645931
• 摩尔折射率: 90.9271 cm^3
• 极化性: 34.264706 Å^3
• 极化表面积: 87.05 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: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.72
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 2