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

• ChemBase编号: 550041
• 分子式: C25H26FN5O3S
• 平均质量: 495.5690432
• 单一同位素质量: 495.17403894
• SMILES: c1(c(CN(C(=O)c2scnc2)Cc2occc2)cc2c(n1)cc(cc2)F)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1nc2cc(F)ccc2cc1CN(C(=O)c1cncs1)Cc1ccco1
• InChI: InChI=1S/C25H26FN5O3S/c26-20-4-3-18-12-19(24(28-22(18)13-20)30-7-5-29(6-8-30)9-10-32)15-31(16-21-2-1-11-34-21)25(33)23-14-27-17-35-23/h1-4,11-14,17,32H,5-10,15-16H2
• InChIKey: OXFNJGSNUDMQKQ-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)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({7-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl}methyl)-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-({7-fluoro-2-[4-(2-hydroxyethyl)-1-piperazinyl]-3-quinolinyl}methyl)-N-(2-furylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.83246744
• LogD (pH = 7.4): 2.4327042
• Log P: 2.7315388
• 摩尔折射率: 132.7606 cm^3
• 极化性: 50.59177 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.22
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 8