6-[3-(2-methylphenoxy)azetidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 416361
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C17H15N3O3S/c1-11-4-2-3-5-14(11)23-12-9-19(10-12)15(21)13-8-18-17-20(16(13)22)6-7-24-17/h2-8,12H,9-10H2,1H3
• InChIKey: RNNKVTYKWRKENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-methylphenoxy)azetidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-[3-(2-methylphenoxy)azetidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-{[3-(2-methylphenoxy)azetidin-1-yl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1605794
• LogD (pH = 7.4): 2.1605794
• Log P: 2.1605794
• 摩尔折射率: 90.7998 cm^3
• 极化性: 34.77982 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.68
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3