1-[3-(3-methoxyphenoxy)azetidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 662113
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c12=NCCCn1c(CC(=O)N1CC(C1)Oc1cc(OC)ccc1)cs2
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C18H21N3O3S/c1-23-14-4-2-5-15(9-14)24-16-10-20(11-16)17(22)8-13-12-25-18-19-6-3-7-21(13)18/h2,4-5,9,12,16H,3,6-8,10-11H2,1H3
• InChIKey: GYUMWHCUJRMPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 3-{2-[3-(3-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22942577
• LogD (pH = 7.4): 0.93585604
• Log P: 1.0252153
• 摩尔折射率: 98.2631 cm^3
• 极化性: 37.531227 Å^3
• 极化表面积: 54.37 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.94
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 5