3-fluoro-4-methoxy-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide

• ChemBase编号: 850250
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C1(=O)N(CC(C1)NC(=O)c1cc(c(cc1)OC)F)CCCc1ccccc1
• Canonical SMILES: COc1ccc(cc1F)C(=O)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H23FN2O3/c1-27-19-10-9-16(12-18(19)22)21(26)23-17-13-20(25)24(14-17)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,23,26)
• InChIKey: REKXTLNNQKXQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-methoxy-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide
• IUPAC传统名: 3-fluoro-4-methoxy-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide
• 别名: 3-fluoro-4-methoxy-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.538705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7339432
• LogD (pH = 7.4): 2.7339435
• Log P: 2.7339435
• 摩尔折射率: 100.7821 cm^3
• 极化性: 38.32034 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6