4-[3-(benzyloxy)azetidine-1-carbonyl]-2-(pyridin-4-yl)quinoline

• ChemBase编号: 824213
• 分子式: C25H21N3O2
• 平均质量: 395.45314
• 单一同位素质量: 395.16337693
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)c2ccncc2)CC(C1)OCc1ccccc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C25H21N3O2/c29-25(28-15-20(16-28)30-17-18-6-2-1-3-7-18)22-14-24(19-10-12-26-13-11-19)27-23-9-5-4-8-21(22)23/h1-14,20H,15-17H2
• InChIKey: ZYSKFAZFZFENPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(benzyloxy)azetidine-1-carbonyl]-2-(pyridin-4-yl)quinoline
• IUPAC传统名: 4-[3-(benzyloxy)azetidine-1-carbonyl]-2-(pyridin-4-yl)quinoline
• 别名: 4-{[3-(benzyloxy)-1-azetidinyl]carbonyl}-2-(4-pyridinyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7914994
• LogD (pH = 7.4): 3.8097963
• Log P: 3.810036
• 摩尔折射率: 114.8157 cm^3
• 极化性: 46.829636 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.24
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5