N-{2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)formamido]ethyl}-4-fluorobenzamide

• ChemBase编号: 649915
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C(=O)CC(C1)C(=O)NCCNC(=O)c1ccc(cc1)F)C(C)(C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C18H24FN3O3/c1-18(2,3)22-11-13(10-15(22)23)17(25)21-9-8-20-16(24)12-4-6-14(19)7-5-12/h4-7,13H,8-11H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: WORUAPMZWUWWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)formamido]ethyl}-4-fluorobenzamide
• IUPAC传统名: N-{2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)formamido]ethyl}-4-fluorobenzamide
• 别名: 1-tert-butyl-N-{2-[(4-fluorobenzoyl)amino]ethyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.476713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5121507
• LogD (pH = 7.4): 0.512151
• Log P: 0.512151
• 摩尔折射率: 92.0455 cm^3
• 极化性: 34.841274 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.67
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6