1-({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)azetidin-3-ol

• ChemBase编号: 408156
• 分子式: C18H28N2O5
• 平均质量: 352.42532
• 单一同位素质量: 352.19982201
• SMILES: N1(CC(C1)O)Cc1cc(c(OCC(CN2CCOCC2)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN1CC(C1)O
• InChI: InChI=1S/C18H28N2O5/c1-23-18-8-14(9-20-10-15(21)11-20)2-3-17(18)25-13-16(22)12-19-4-6-24-7-5-19/h2-3,8,15-16,21-22H,4-7,9-13H2,1H3
• InChIKey: XAAJFYCUAHWFPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)azetidin-3-ol
• IUPAC传统名: 1-({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)azetidin-3-ol
• 别名: 1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3-methoxybenzyl]azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.00189
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7402518
• LogD (pH = 7.4): -0.10551551
• Log P: -0.032750703
• 摩尔折射率: 94.5767 cm^3
• 极化性: 37.32715 Å^3
• 极化表面积: 74.63 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: 7
• 质子供体: 2
• Log P: -0.08
• LOG S: -0.69
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 8