4-[(3-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}phenyl)methyl]morpholine

• ChemBase编号: 501172
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(CC(Oc2c(cccc2C)C)C1)Cc1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)Cc1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C23H30N2O2/c1-18-5-3-6-19(2)23(18)27-22-16-25(17-22)15-21-8-4-7-20(13-21)14-24-9-11-26-12-10-24/h3-8,13,22H,9-12,14-17H2,1-2H3
• InChIKey: FILSIYDXBQRPJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8069327
• LogD (pH = 7.4): 3.9886405
• Log P: 4.1966734
• 摩尔折射率: 110.5537 cm^3
• 极化性: 43.009872 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.41
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6