4-fluoro-N-{3-oxo-3-[3-(propoxymethyl)pyrrolidin-1-yl]propyl}benzamide

• ChemBase编号: 389489
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)F)CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c1-2-11-24-13-14-8-10-21(12-14)17(22)7-9-20-18(23)15-3-5-16(19)6-4-15/h3-6,14H,2,7-13H2,1H3,(H,20,23)
• InChIKey: IIVIHRRVIODFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{3-oxo-3-[3-(propoxymethyl)pyrrolidin-1-yl]propyl}benzamide
• IUPAC传统名: 4-fluoro-N-{3-oxo-3-[3-(propoxymethyl)pyrrolidin-1-yl]propyl}benzamide
• 别名: 4-fluoro-N-{3-oxo-3-[3-(propoxymethyl)pyrrolidin-1-yl]propyl}benzamide

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): 1.4437747
• LogD (pH = 7.4): 1.4437749
• Log P: 1.4437749
• 摩尔折射率: 90.5154 cm^3
• 极化性: 34.295296 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.94
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8