3-(2-methylpropyl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 604795
• 分子式: C15H21N3O2S2
• 平均质量: 339.47614
• 单一同位素质量: 339.10751893
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C15H21N3O2S2/c1-10(2)6-12-7-13(20-18-12)15(19)16-5-4-11-8-22-14(17-11)9-21-3/h7-8,10H,4-6,9H2,1-3H3,(H,16,19)
• InChIKey: LDXTYECPRYXTPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.456289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3338916
• LogD (pH = 7.4): 2.3339572
• Log P: 2.3339925
• 摩尔折射率: 90.6397 cm^3
• 极化性: 34.291233 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.33
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8