1-(2-methoxy-5-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 324450
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(CC(C1)c1cnccc1)Cc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN1CC(C1)c1cccnc1
• InChI: InChI=1S/C23H33N3O3/c1-17(2)25(3)15-21(27)16-29-23-10-18(7-8-22(23)28-4)12-26-13-20(14-26)19-6-5-9-24-11-19/h5-11,17,20-21,27H,12-16H2,1-4H3
• InChIKey: KSMHENKRTHWBAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-5-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-{2-methoxy-5-[(3-pyridin-3-ylazetidin-1-yl)methyl]phenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.349804
• LogD (pH = 7.4): -0.21826926
• Log P: 2.0448825
• 摩尔折射率: 115.927 cm^3
• 极化性: 45.339268 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.26
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10