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

• ChemBase编号: 734791
• 分子式: C19H15N3O2S
• 平均质量: 349.4063
• 单一同位素质量: 349.08849774
• SMILES: c1(sc2c(c1)cccc2)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cc2c(s1)cccc2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H15N3O2S/c1-22(19(23)18-9-13-5-2-3-7-17(13)25-18)12-15-10-16(21-24-15)14-6-4-8-20-11-14/h2-11H,12H2,1H3
• InChIKey: ZMUKZVXRNXPROI-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}-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1-benzothiophene-2-carboxamide
• 别名: N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.088111
• LogD (pH = 7.4): 3.1039193
• Log P: 3.1041253
• 摩尔折射率: 96.5934 cm^3
• 极化性: 38.66346 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: 2.47
• LOG S: -3.86
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4