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

• ChemBase编号: 389296
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1noc(c1)CCC)C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C15H21N3O2S/c1-6-7-12-8-13(17-20-12)15(19)18(5)9(2)14-10(3)21-11(4)16-14/h8-9H,6-7H2,1-5H3
• InChIKey: OOTQACNSKQNANU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9874308
• LogD (pH = 7.4): 2.9906723
• Log P: 2.9907138
• 摩尔折射率: 83.5642 cm^3
• 极化性: 31.06917 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: 1.29
• LOG S: -2.54
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5