2-hydroxy-N-methyl-4-(methylsulfanyl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}butanamide

• ChemBase编号: 486308
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: n1c(cc(o1)CN(C(=O)C(CCSC)O)C)c1ccncc1
• Canonical SMILES: CSCCC(C(=O)N(Cc1onc(c1)c1ccncc1)C)O
• InChI: InChI=1S/C15H19N3O3S/c1-18(15(20)14(19)5-8-22-2)10-12-9-13(17-21-12)11-3-6-16-7-4-11/h3-4,6-7,9,14,19H,5,8,10H2,1-2H3
• InChIKey: AVXIXTSCCPBQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-4-(methylsulfanyl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}butanamide
• IUPAC传统名: 2-hydroxy-N-methyl-4-(methylsulfanyl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}butanamide
• 别名: 2-hydroxy-N-methyl-4-(methylthio)-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.143773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63963765
• LogD (pH = 7.4): 0.6443697
• Log P: 0.6444313
• 摩尔折射率: 86.0835 cm^3
• 极化性: 34.147846 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.73
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7