2-(3-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}phenoxymethyl)pyridine

• ChemBase编号: 777209
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: N1(CC(C1)Oc1cc(OC)ccc1)Cc1cc(OCc2ncccc2)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C23H24N2O3/c1-26-20-8-5-10-22(13-20)28-23-15-25(16-23)14-18-6-4-9-21(12-18)27-17-19-7-2-3-11-24-19/h2-13,23H,14-17H2,1H3
• InChIKey: FXZIBQOCQJKZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}phenoxymethyl)pyridine
• IUPAC传统名: 2-(3-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}phenoxymethyl)pyridine
• 别名: 2-[(3-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}phenoxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.73333
• LogD (pH = 7.4): 3.6753953
• Log P: 3.7198644
• 摩尔折射率: 107.714 cm^3
• 极化性: 42.49353 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.18
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 8