6-fluoro-4-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylquinoline-3-carboxamide

• ChemBase编号: 846999
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: COCC(N(C(=O)c1cnc2c(c1O)cc(cc2)F)C)c1ccccn1
• InChI: InChI=1S/C19H18FN3O3/c1-23(17(11-26-2)16-5-3-4-8-21-16)19(25)14-10-22-15-7-6-12(20)9-13(15)18(14)24/h3-10,17H,11H2,1-2H3,(H,22,24)
• InChIKey: BZMQEHBDCWWOEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylquinoline-3-carboxamide
• IUPAC传统名: 6-fluoro-4-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylquinoline-3-carboxamide
• 别名: 6-fluoro-4-hydroxy-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.852831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6585999
• LogD (pH = 7.4): 2.6562624
• Log P: 2.6712828
• 摩尔折射率: 93.7707 cm^3
• 极化性: 36.798164 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.69
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5