N-{3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl}-4-fluorobenzamide

• ChemBase编号: 737558
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(C2N(C(=O)CCNC(=O)c3ccc(cc3)F)CCC2)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C19H22FN3O3/c1-12-18(13(2)26-22-12)16-4-3-11-23(16)17(24)9-10-21-19(25)14-5-7-15(20)8-6-14/h5-8,16H,3-4,9-11H2,1-2H3,(H,21,25)
• InChIKey: JCNDZTACKCZAAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl}-4-fluorobenzamide
• IUPAC传统名: N-{3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl}-4-fluorobenzamide
• 别名: N-{3-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.760625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4311435
• LogD (pH = 7.4): 1.4311837
• Log P: 1.4311842
• 摩尔折射率: 95.6561 cm^3
• 极化性: 35.377552 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.94
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5