2,6-dimethyl-4-[3-(pyridin-3-yloxy)azetidine-1-carbonyl]quinoline

• ChemBase编号: 697539
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)CC(C1)Oc1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CC(C1)Oc1cccnc1
• InChI: InChI=1S/C20H19N3O2/c1-13-5-6-19-17(8-13)18(9-14(2)22-19)20(24)23-11-16(12-23)25-15-4-3-7-21-10-15/h3-10,16H,11-12H2,1-2H3
• InChIKey: YOTRXPIGBFWIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[3-(pyridin-3-yloxy)azetidine-1-carbonyl]quinoline
• IUPAC传统名: 2,6-dimethyl-4-[3-(pyridin-3-yloxy)azetidine-1-carbonyl]quinoline
• 别名: 2,6-dimethyl-4-{[3-(3-pyridinyloxy)-1-azetidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3161707
• LogD (pH = 7.4): 2.3873098
• Log P: 2.3883038
• 摩尔折射率: 94.5803 cm^3
• 极化性: 37.480312 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.07
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3