2-(3-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 522404
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN2CC(Oc3c(OC)cccc3)C2)ccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1cccc(c1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C22H23N3O3/c1-15-10-21(26)24-22(23-15)17-7-5-6-16(11-17)12-25-13-18(14-25)28-20-9-4-3-8-19(20)27-2/h3-11,18H,12-14H2,1-2H3,(H,23,24,26)
• InChIKey: OGWIGSTXKXPTTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}phenyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(3-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}phenyl)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.073415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9902291
• LogD (pH = 7.4): 2.8210976
• Log P: 2.8631804
• 摩尔折射率: 109.0986 cm^3
• 极化性: 41.43682 Å^3
• 极化表面积: 63.16 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: 2.88
• LOG S: -4.42
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6