5-ethyl-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 840459
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)c1oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C22H24FN3O3/c1-2-19-16(13-26-7-3-4-8-26)10-20(29-19)22(28)24-12-15-9-14-5-6-17(23)11-18(14)25-21(15)27/h5-6,9-11H,2-4,7-8,12-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: CUTSFEYDWTXUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.065481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.032519877
• LogD (pH = 7.4): 1.7405471
• Log P: 2.5502875
• 摩尔折射率: 111.5475 cm^3
• 极化性: 40.593304 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.16
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 6