6-({4-[3-(piperidin-1-yl)azetidine-1-carbonyl]-1,3-oxazol-2-yl}methoxy)quinoline

• ChemBase编号: 606307
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(C(=O)N2CC(C2)N2CCCCC2)nc(oc1)COc1cc2c(nccc2)cc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C22H24N4O3/c27-22(26-12-17(13-26)25-9-2-1-3-10-25)20-14-29-21(24-20)15-28-18-6-7-19-16(11-18)5-4-8-23-19/h4-8,11,14,17H,1-3,9-10,12-13,15H2
• InChIKey: RTQIHRIQPPVRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-[3-(piperidin-1-yl)azetidine-1-carbonyl]-1,3-oxazol-2-yl}methoxy)quinoline
• IUPAC传统名: 6-({4-[3-(piperidin-1-yl)azetidine-1-carbonyl]-1,3-oxazol-2-yl}methoxy)quinoline
• 别名: 6-({4-[(3-piperidin-1-ylazetidin-1-yl)carbonyl]-1,3-oxazol-2-yl}methoxy)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38198543
• LogD (pH = 7.4): 1.9334887
• Log P: 2.1538558
• 摩尔折射率: 107.4536 cm^3
• 极化性: 42.668133 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.5
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5