3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase编号: 609017
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: n1c(scc1CN(C(=O)CCc1cc(no1)O)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCc1onc(c1)O
• InChI: InChI=1S/C17H17N3O3S/c1-20(16(22)8-7-14-9-15(21)19-23-14)10-13-11-24-17(18-13)12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H,19,21)
• InChIKey: ZUQYZGMWUYZXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-(3-hydroxy-5-isoxazolyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 5.969582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4796026
• LogD (pH = 7.4): 1.2692137
• Log P: 2.6050117
• 摩尔折射率: 101.7505 cm^3
• 极化性: 35.00226 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.63
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6