5-methanesulfonyl-4-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methylpyrimidine

• ChemBase编号: 828371
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C16H19N3O4S/c1-11-17-8-15(24(3,20)21)16(18-11)19-9-12(10-19)23-14-7-5-4-6-13(14)22-2/h4-8,12H,9-10H2,1-3H3
• InChIKey: IGOZYHQSLFHOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-4-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methylpyrimidine
• IUPAC传统名: 5-methanesulfonyl-4-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methylpyrimidine
• 别名: 4-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methyl-5-(methylsulfonyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.544281
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5296599
• LogD (pH = 7.4): 1.5298724
• Log P: 1.5298752
• 摩尔折射率: 90.809 cm^3
• 极化性: 35.068558 Å^3
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.58
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 5