N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 666780
• 分子式: C19H15ClN2O2S
• 平均质量: 370.8526
• 单一同位素质量: 370.05427641
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)c1cscc1
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccncc1)CNC(=O)c1cscc1
• InChI: InChI=1S/C19H15ClN2O2S/c20-15-7-14-8-16(10-22-19(23)13-3-6-25-11-13)24-18(14)17(9-15)12-1-4-21-5-2-12/h1-7,9,11,16H,8,10H2,(H,22,23)
• InChIKey: LTUNLMFIRANISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide
• 别名: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.925695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5601947
• LogD (pH = 7.4): 3.6047013
• Log P: 3.6053069
• 摩尔折射率: 98.455 cm^3
• 极化性: 38.79532 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: 4.03
• LOG S: -6.3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4