N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 714808
• 分子式: C15H13N3O2S
• 平均质量: 299.34762
• 单一同位素质量: 299.07284767
• SMILES: c1(C(=O)N(Cc2cc(no2)c2cnccc2)C)cscc1
• Canonical SMILES: CN(C(=O)c1cscc1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C15H13N3O2S/c1-18(15(19)12-4-6-21-10-12)9-13-7-14(17-20-13)11-3-2-5-16-8-11/h2-8,10H,9H2,1H3
• InChIKey: QXIHQAXRUMOVPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}thiophene-3-carboxamide
• 别名: N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8600886
• LogD (pH = 7.4): 1.8758969
• Log P: 1.876103
• 摩尔折射率: 80.575 cm^3
• 极化性: 31.144056 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.81
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4