N,4-dimethyl-2-(propan-2-yl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 628111
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: Cc1nc(sc1C(=O)N(Cc1noc(c1)C(C)C)C)C(C)C
• InChI: InChI=1S/C16H23N3O2S/c1-9(2)13-7-12(18-21-13)8-19(6)16(20)14-11(5)17-15(22-14)10(3)4/h7,9-10H,8H2,1-6H3
• InChIKey: XEDVKEKGRKVVGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-(propan-2-yl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N-[(5-isopropylisoxazol-3-yl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8179185
• LogD (pH = 7.4): 2.8179736
• Log P: 2.8179743
• 摩尔折射率: 87.8336 cm^3
• 极化性: 32.905277 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: 2.85
• LOG S: -3.98
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5