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

• ChemBase编号: 789288
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c12=NCCCn1c(CC(=O)N1CC(Oc3c(cccc3C)C)C1)cs2
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H23N3O2S/c1-13-5-3-6-14(2)18(13)24-16-10-21(11-16)17(23)9-15-12-25-19-20-7-4-8-22(15)19/h3,5-6,12,16H,4,7-11H2,1-2H3
• InChIKey: CSMXZLWWGLGBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)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-(2,6-dimethylphenoxy)azetidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 3-{2-[3-(2,6-dimethylphenoxy)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95508826
• LogD (pH = 7.4): 2.1203701
• Log P: 2.2097294
• 摩尔折射率: 101.8823 cm^3
• 极化性: 38.52827 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.89
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 4