N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methoxyacetamide

• ChemBase编号: 397962
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)COC)Cc1occc1
• Canonical SMILES: COCC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)F)Cc1ccco1
• InChI: InChI=1S/C20H22FN3O3/c1-23(2)20-15(9-14-6-7-16(21)10-18(14)22-20)11-24(19(25)13-26-3)12-17-5-4-8-27-17/h4-10H,11-13H2,1-3H3
• InChIKey: NOXTWDIJCKVFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methoxyacetamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methoxyacetamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 19.728561
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.634356
• LogD (pH = 7.4): 2.753238
• Log P: 2.7549932
• 摩尔折射率: 101.2086 cm^3
• 极化性: 38.98021 Å^3
• 极化表面积: 58.81 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.29
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5