N'-(2-fluoro-5-methylphenyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]butanediamide

• ChemBase编号: 728102
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: C(=O)(N1CCCC1)CCNC(=O)CCC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: O=C(NCCC(=O)N1CCCC1)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C18H24FN3O3/c1-13-4-5-14(19)15(12-13)21-17(24)7-6-16(23)20-9-8-18(25)22-10-2-3-11-22/h4-5,12H,2-3,6-11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: DMSVRPOEANEWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)succinamide

理论计算性质

Provided by Chembridge

• LOG S: -2.73
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 1.15

JChem

• 摩尔折射率: 93.7314 cm^3
• 极化性: 34.96583 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.958315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.86987853
• LogD (pH = 7.4): 0.8698673
• Log P: 0.8698787