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

• ChemBase编号: 780502
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C22H22N2O3/c1-14-7-8-21-19(9-14)20(10-15(2)23-21)22(25)24-12-18(13-24)27-17-6-4-5-16(11-17)26-3/h4-11,18H,12-13H2,1-3H3
• InChIKey: KPQUINTYJQZTDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4432714
• LogD (pH = 7.4): 3.4482412
• Log P: 3.448305
• 摩尔折射率: 103.2004 cm^3
• 极化性: 40.896538 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.0
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4