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

• ChemBase编号: 855091
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-3-15-4-5-18-16(11-15)17(10-14(2)22-18)21(25)23-19-12-27-13-20(19)24-6-8-26-9-7-24/h4-5,10-11,19-20H,3,6-9,12-13H2,1-2H3,(H,23,25)/t19-,20-/m0/s1
• InChIKey: LTPCWLMCYAXWIG-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-[(3R*,4R*)-4-(4-morpholinyl)tetrahydro-3-furanyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.240363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6061279
• LogD (pH = 7.4): 1.9879557
• Log P: 1.9957548
• 摩尔折射率: 103.6966 cm^3
• 极化性: 41.33122 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.08
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4