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

• ChemBase编号: 605302
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c1(C(=O)N(C(c2nc(sc2C)C)C)C)ncoc1C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)c1ncoc1C)C)C
• InChI: InChI=1S/C13H17N3O2S/c1-7(11-9(3)19-10(4)15-11)16(5)13(17)12-8(2)18-6-14-12/h6-7H,1-5H3
• InChIKey: ATXRNRUMQKALHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5976858
• LogD (pH = 7.4): 1.6009274
• Log P: 1.6009688
• 摩尔折射率: 73.7066 cm^3
• 极化性: 27.40901 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.77
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3