N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase编号: 502474
• 分子式: C16H15N3O2S
• 平均质量: 313.3742
• 单一同位素质量: 313.08849774
• SMILES: n1c(cc(o1)CN(C(=O)Cc1cscc1)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)Cc1cscc1
• InChI: InChI=1S/C16H15N3O2S/c1-19(16(20)8-12-4-7-22-11-12)10-14-9-15(18-21-14)13-2-5-17-6-3-13/h2-7,9,11H,8,10H2,1H3
• InChIKey: URMLVURXHWDZAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8514749
• LogD (pH = 7.4): 1.8562077
• Log P: 1.8562685
• 摩尔折射率: 84.6264 cm^3
• 极化性: 33.181007 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 0.53
• LOG S: -1.94
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5