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

• ChemBase编号: 865408
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: O=C(c1cc(C)nc2c1cc(C)cc2)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C20H25N3O3/c1-13-3-4-17-15(9-13)16(10-14(2)21-17)20(24)22-18-11-26-12-19(18)23-5-7-25-8-6-23/h3-4,9-10,18-19H,5-8,11-12H2,1-2H3,(H,22,24)/t18-,19-/m0/s1
• InChIKey: NICOQBIBTCUQJS-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.255555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1609045
• LogD (pH = 7.4): 1.5433695
• Log P: 1.5511862
• 摩尔折射率: 99.0956 cm^3
• 极化性: 39.489536 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: 2.03
• LOG S: -3.52
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3