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

• ChemBase编号: 414977
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(C(=O)N(Cc2nc(sc2)C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1csc(n1)C)C)C
• InChI: InChI=1S/C14H19N3O2S/c1-9(2)5-11-6-13(19-16-11)14(18)17(4)7-12-8-20-10(3)15-12/h6,8-9H,5,7H2,1-4H3
• InChIKey: CYZDIMGLVHKWEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7060984
• LogD (pH = 7.4): 1.7070687
• Log P: 1.7070811
• 摩尔折射率: 78.3568 cm^3
• 极化性: 29.313766 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.13
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5