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

• ChemBase编号: 836265
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: C1(Sc2c(C1)cccc2)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C19H17N3O2S/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/h2-8,10-11,18H,9,12H2,1H3
• InChIKey: DBKZVTHSIQZLHT-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}-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2,3-dihydro-1-benzothiophene-2-carboxamide
• 别名: N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-2,3-dihydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.408728
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.468775
• LogD (pH = 7.4): 2.4845834
• Log P: 2.4847896
• 摩尔折射率: 98.259 cm^3
• 极化性: 38.69275 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: 1.39
• LOG S: -2.95
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4