1-[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]azetidin-3-ol

• ChemBase编号: 729952
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(CC(C1)O)Cc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN1CC(C1)O
• InChI: InChI=1S/C22H30N2O4/c1-23(11-17-6-4-3-5-7-17)13-20(26)16-28-22-10-18(8-9-21(22)27-2)12-24-14-19(25)15-24/h3-10,19-20,25-26H,11-16H2,1-2H3
• InChIKey: FQPNMLOWVNSHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]azetidin-3-ol
• IUPAC传统名: 1-[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]azetidin-3-ol
• 别名: 1-(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxybenzyl)azetidin-3-ol

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.6628242
• LogD (pH = 7.4): 0.71354103
• Log P: 1.9102229
• 摩尔折射率: 110.1148 cm^3
• 极化性: 43.248436 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.002084
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 1.99
• LOG S: -2.71
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6