N-[2-(oxolan-2-ylmethoxy)phenyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide

• ChemBase编号: 680610
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C(=O)(N1Cc2c(scc2)CC1)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)Nc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C19H22N2O3S/c22-19(21-9-7-18-14(12-21)8-11-25-18)20-16-5-1-2-6-17(16)24-13-15-4-3-10-23-15/h1-2,5-6,8,11,15H,3-4,7,9-10,12-13H2,(H,20,22)
• InChIKey: OOVVCRHEGHNRHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxolan-2-ylmethoxy)phenyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide
• IUPAC传统名: N-[2-(oxolan-2-ylmethoxy)phenyl]-4H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide
• 别名: N-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.850519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2629232
• LogD (pH = 7.4): 3.262909
• Log P: 3.2629235
• 摩尔折射率: 99.0315 cm^3
• 极化性: 37.406876 Å^3
• 极化表面积: 50.8 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: 2.2
• LOG S: -3.69
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4