4-[3-(benzyloxy)azetidine-1-carbonyl]-2,6-dimethylquinoline

• ChemBase编号: 684202
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)CC(C1)OCc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C22H22N2O2/c1-15-8-9-21-19(10-15)20(11-16(2)23-21)22(25)24-12-18(13-24)26-14-17-6-4-3-5-7-17/h3-11,18H,12-14H2,1-2H3
• InChIKey: VAQFVWIQDXSTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(benzyloxy)azetidine-1-carbonyl]-2,6-dimethylquinoline
• IUPAC传统名: 4-[3-(benzyloxy)azetidine-1-carbonyl]-2,6-dimethylquinoline
• 别名: 4-{[3-(benzyloxy)-1-azetidinyl]carbonyl}-2,6-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6343899
• LogD (pH = 7.4): 3.6393604
• Log P: 3.639424
• 摩尔折射率: 101.8411 cm^3
• 极化性: 40.25404 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4