7-fluoro-2-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]quinoline-4-carboxamide

• ChemBase编号: 707972
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N[C@H]1COC[C@@H]1N1CCOCC1)C
• InChI: InChI=1S/C19H22FN3O3/c1-12-8-15(14-3-2-13(20)9-16(14)21-12)19(24)22-17-10-26-11-18(17)23-4-6-25-7-5-23/h2-3,8-9,17-18H,4-7,10-11H2,1H3,(H,22,24)/t17-,18-/m0/s1
• InChIKey: OWINWABBPDVMRQ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[(3R*,4R*)-4-(4-morpholinyl)tetrahydro-3-furanyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.081643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7992278
• LogD (pH = 7.4): 1.1728618
• Log P: 1.1804667
• 摩尔折射率: 94.2708 cm^3
• 极化性: 37.398373 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3