N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 373343
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)CN(C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C13H17N3O2S/c1-8(2)11-5-10(15-18-11)13(17)16(4)6-12-14-9(3)7-19-12/h5,7-8H,6H2,1-4H3
• InChIKey: LIZXIAYAAZZZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.6963466
• LogD (pH = 7.4): 1.6964912
• Log P: 1.696493
• 摩尔折射率: 73.8846 cm^3
• 极化性: 27.48765 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
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 1.56
• LOG S: -2.7
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4