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

• ChemBase编号: 365329
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1ON=C(C1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)C(=O)NCCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C14H21N3O2S/c1-8(2)11-7-12(19-17-11)14(18)15-6-5-13-16-9(3)10(4)20-13/h8,12H,5-7H2,1-4H3,(H,15,18)
• InChIKey: RXOYAXCGZBXLAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.822241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2489026
• LogD (pH = 7.4): 2.2528822
• Log P: 2.2529333
• 摩尔折射率: 77.8845 cm^3
• 极化性: 30.141373 Å^3
• 极化表面积: 63.58 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: 1
• Log P: 2.58
• LOG S: -3.56
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 5