5-[4-(4-chlorophenyl)butanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 566170
• 分子式: C18H19ClN2O2S
• 平均质量: 362.87366
• 单一同位素质量: 362.08557654
• SMILES: c12c(sc(c1)C(=O)N)CCN(C2)C(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCc2c(C1)cc(s2)C(=O)N
• InChI: InChI=1S/C18H19ClN2O2S/c19-14-6-4-12(5-7-14)2-1-3-17(22)21-9-8-15-13(11-21)10-16(24-15)18(20)23/h4-7,10H,1-3,8-9,11H2,(H2,20,23)
• InChIKey: PFWVAXGSZNGSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-chlorophenyl)butanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[4-(4-chlorophenyl)butanoyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[4-(4-chlorophenyl)butanoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.432346
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4049082
• LogD (pH = 7.4): 3.4049087
• Log P: 3.4049084
• 摩尔折射率: 96.773 cm^3
• 极化性: 36.69055 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.52
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5