N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 611000
• 分子式: C19H16N2O2S
• 平均质量: 336.40754
• 单一同位素质量: 336.09324876
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)c1sccc1
• Canonical SMILES: O=C(c1cccs1)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C19H16N2O2S/c22-19(17-5-2-10-24-17)21-12-15-11-14-3-1-4-16(18(14)23-15)13-6-8-20-9-7-13/h1-10,15H,11-12H2,(H,21,22)
• InChIKey: OIHUVWSKSZSJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• 别名: N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.123967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0812755
• LogD (pH = 7.4): 3.1329904
• Log P: 3.1337016
• 摩尔折射率: 93.4343 cm^3
• 极化性: 36.93948 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.55
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4