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

• ChemBase编号: 760666
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: n1c(c(sc1C)CNC(=O)C1ON=C(C1)C(C)C)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1ON=C(C1)C(C)C)C
• InChI: InChI=1S/C14H21N3O2S/c1-5-10-13(20-9(4)16-10)7-15-14(18)12-6-11(8(2)3)17-19-12/h8,12H,5-7H2,1-4H3,(H,15,18)
• InChIKey: XAACYBDKARWLOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.290113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2458048
• LogD (pH = 7.4): 2.2528424
• Log P: 2.2529333
• 摩尔折射率: 77.6535 cm^3
• 极化性: 30.139372 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: 2.19
• LOG S: -3.23
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 5