N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-4-acetamido-N-(furan-2-ylmethyl)benzamide

• ChemBase编号: 842174
• 分子式: C26H25FN4O3
• 平均质量: 460.5001032
• 单一同位素质量: 460.1910689
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)c1ccc(NC(=O)C)cc1)Cc1occc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N(Cc1cc2ccc(cc2nc1N(C)C)F)Cc1ccco1
• InChI: InChI=1S/C26H25FN4O3/c1-17(32)28-22-10-7-18(8-11-22)26(33)31(16-23-5-4-12-34-23)15-20-13-19-6-9-21(27)14-24(19)29-25(20)30(2)3/h4-14H,15-16H2,1-3H3,(H,28,32)
• InChIKey: YLUSBPUKKMHFQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-4-acetamido-N-(furan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-4-acetamido-N-(furan-2-ylmethyl)benzamide
• 别名: 4-(acetylamino)-N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.753503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9003787
• LogD (pH = 7.4): 4.0192447
• Log P: 4.0209994
• 摩尔折射率: 130.2887 cm^3
• 极化性: 48.852154 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 3.8
• LOG S: -7.41
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6