2-methoxy-6-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}phenol

• ChemBase编号: 856688
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: N1(Cc2c(c(OC)ccc2)O)CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C18H21NO4/c1-21-15-7-3-4-8-16(15)23-14-11-19(12-14)10-13-6-5-9-17(22-2)18(13)20/h3-9,14,20H,10-12H2,1-2H3
• InChIKey: SKHCEULFVMUBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-6-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}phenol
• 别名: 2-methoxy-6-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.195849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5054734
• LogD (pH = 7.4): 2.7212203
• Log P: 2.8280265
• 摩尔折射率: 87.7614 cm^3
• 极化性: 34.401398 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.93
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6