4-{4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenyl}morpholine

• ChemBase编号: 331033
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C22H26N2O3/c1-16-4-3-5-17(2)21(16)27-20-14-24(15-20)22(25)18-6-8-19(9-7-18)23-10-12-26-13-11-23/h3-9,20H,10-15H2,1-2H3
• InChIKey: XYWJFAWCQMGBJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.719915
• LogD (pH = 7.4): 3.719916
• Log P: 3.719916
• 摩尔折射率: 106.7687 cm^3
• 极化性: 40.22458 Å^3
• 极化表面积: 42.01 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: 2.09
• LOG S: -3.66
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4