N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(1,2-oxazol-5-ylmethyl)acetamide

• ChemBase编号: 408410
• 分子式: C11H13N3O2S
• 平均质量: 251.30482
• 单一同位素质量: 251.07284767
• SMILES: n1c(CC(=O)N(Cc2oncc2)C)csc1C
• Canonical SMILES: CN(C(=O)Cc1csc(n1)C)Cc1ccno1
• InChI: InChI=1S/C11H13N3O2S/c1-8-13-9(7-17-8)5-11(15)14(2)6-10-3-4-12-16-10/h3-4,7H,5-6H2,1-2H3
• InChIKey: BVADLSUQVRWJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(1,2-oxazol-5-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(1,2-oxazol-5-ylmethyl)acetamide
• 别名: N-(5-isoxazolylmethyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42677346
• LogD (pH = 7.4): 0.42811397
• Log P: 0.4281311
• 摩尔折射率: 64.1904 cm^3
• 极化性: 24.103142 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: -0.48
• LOG S: -1.93
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4