2,8-dimethyl-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]quinoline

• ChemBase编号: 487685
• 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)c(ccc3)C)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C22H22N2O2/c1-14-6-4-8-17(10-14)26-18-12-24(13-18)22(25)20-11-16(3)23-21-15(2)7-5-9-19(20)21/h4-11,18H,12-13H2,1-3H3
• InChIKey: BHNANPMCGCLDLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]quinoline
• IUPAC传统名: 2,8-dimethyl-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]quinoline
• 别名: 2,8-dimethyl-4-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1156034
• LogD (pH = 7.4): 4.1193495
• Log P: 4.1193976
• 摩尔折射率: 101.7784 cm^3
• 极化性: 40.165047 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.46
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3