8-chloro-2-methyl-4-[3-(2-methylphenoxy)azetidine-1-carbonyl]quinoline

• ChemBase编号: 741459
• 分子式: C21H19ClN2O2
• 平均质量: 366.84076
• 单一同位素质量: 366.11350554
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(Cl)ccc3)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: Cc1cc(C(=O)N2CC(C2)Oc2ccccc2C)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C21H19ClN2O2/c1-13-6-3-4-9-19(13)26-15-11-24(12-15)21(25)17-10-14(2)23-20-16(17)7-5-8-18(20)22/h3-10,15H,11-12H2,1-2H3
• InChIKey: FOFZSLHTNUSLRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-methyl-4-[3-(2-methylphenoxy)azetidine-1-carbonyl]quinoline
• IUPAC传统名: 8-chloro-2-methyl-4-[3-(2-methylphenoxy)azetidine-1-carbonyl]quinoline
• 别名: 8-chloro-2-methyl-4-{[3-(2-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): 4.2099123
• LogD (pH = 7.4): 4.2100196
• Log P: 4.210021
• 摩尔折射率: 101.542 cm^3
• 极化性: 40.2625 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: 2.98
• LOG S: -4.42
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3