1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-(2-methylphenoxy)azetidine

• ChemBase编号: 533974
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)OC)CC(Oc2c(C)cccc2)C1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C21H25NO4/c1-15-6-3-4-7-18(15)26-17-13-22(14-17)12-16-10-20-21(11-19(16)23-2)25-9-5-8-24-20/h3-4,6-7,10-11,17H,5,8-9,12-14H2,1-2H3
• InChIKey: ABPQZLIPVBPHJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-(2-methylphenoxy)azetidine
• IUPAC传统名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-(2-methylphenoxy)azetidine
• 别名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-(2-methylphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.871533
• LogD (pH = 7.4): 3.3639393
• Log P: 3.3757768
• 摩尔折射率: 100.1813 cm^3
• 极化性: 39.190285 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.75
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 5