N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide

• ChemBase编号: 820515
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12=NCCCn1c(CC(=O)N(Cc1oc(nn1)c1ccccc1)C)cs2
• Canonical SMILES: O=C(N(Cc1nnc(o1)c1ccccc1)C)Cc1csc2=NCCCn12
• InChI: InChI=1S/C18H19N5O2S/c1-22(11-15-20-21-17(25-15)13-6-3-2-4-7-13)16(24)10-14-12-26-18-19-8-5-9-23(14)18/h2-4,6-7,12H,5,8-11H2,1H3
• InChIKey: GQLBURZECLICQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• 别名: 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8001966
• LogD (pH = 7.4): 0.36508512
• Log P: 0.45444438
• 摩尔折射率: 113.5133 cm^3
• 极化性: 38.6049 Å^3
• 极化表面积: 74.83 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: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.47
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 5