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

• ChemBase编号: 735903
• 分子式: C19H15N3O2S
• 平均质量: 349.4063
• 单一同位素质量: 349.08849774
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2c(scc2)cc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)ccs2)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C19H15N3O2S/c1-22(19(23)14-5-6-18-13(10-14)7-9-25-18)12-15-11-17(21-24-15)16-4-2-3-8-20-16/h2-11H,12H2,1H3
• InChIKey: LLGVGNFHGIESLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3575275
• LogD (pH = 7.4): 3.357536
• Log P: 3.3575363
• 摩尔折射率: 96.4373 cm^3
• 极化性: 38.649925 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: 2.49
• LOG S: -3.87
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4