N-({7-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl}methyl)-N-(furan-2-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 616206
• 分子式: C29H32FN5O4
• 平均质量: 533.5938832
• 单一同位素质量: 533.24383275
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)N1CCN(CC1)CCO)Cc1occc1
• Canonical SMILES: OCCN1CCN(CC1)c1nc2cc(F)ccc2cc1CN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1ccco1
• InChI: InChI=1S/C29H32FN5O4/c1-19-14-25(28(37)31-20(19)2)29(38)35(18-24-4-3-13-39-24)17-22-15-21-5-6-23(30)16-26(21)32-27(22)34-9-7-33(8-10-34)11-12-36/h3-6,13-16,36H,7-12,17-18H2,1-2H3,(H,31,37)
• InChIKey: COPWIHMJOBAHFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl}methyl)-N-(furan-2-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({7-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl}methyl)-N-(furan-2-ylmethyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-({7-fluoro-2-[4-(2-hydroxyethyl)-1-piperazinyl]-3-quinolinyl}methyl)-N-(2-furylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002509
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.45995262
• LogD (pH = 7.4): 2.0600908
• Log P: 2.359017
• 摩尔折射率: 148.6746 cm^3
• 极化性: 56.281387 Å^3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -4.76
• 极化表面积: 105.91 Å^2
• 可自由旋转的化学键: 8