2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 428406
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cc(=O)c(co2)OC)CCC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H18FN3O3/c1-24-17-10-25-12(8-16(17)23)9-22-6-2-3-15(22)18-20-13-5-4-11(19)7-14(13)21-18/h4-5,7-8,10,15H,2-3,6,9H2,1H3,(H,20,21)
• InChIKey: YBUMKHAAJQMYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 11.477236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8176744
• LogD (pH = 7.4): 2.1586957
• Log P: 2.1654453
• 摩尔折射率: 92.0965 cm^3
• 极化性: 35.60765 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.46
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4