N,N-diethyl-5-{1-[3-(furan-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 629600
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c1(sc(C2N(C(=O)CCc3occc3)CCC2)cc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C1CCCN1C(=O)CCc1ccco1)CC
• InChI: InChI=1S/C20H26N2O3S/c1-3-21(4-2)20(24)18-11-10-17(26-18)16-8-5-13-22(16)19(23)12-9-15-7-6-14-25-15/h6-7,10-11,14,16H,3-5,8-9,12-13H2,1-2H3
• InChIKey: IKYSCHHWSZSRHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-{1-[3-(furan-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N,N-diethyl-5-{1-[3-(furan-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N,N-diethyl-5-{1-[3-(2-furyl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.847278
• LogD (pH = 7.4): 2.8472784
• Log P: 2.8472784
• 摩尔折射率: 102.9939 cm^3
• 极化性: 39.051678 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.26
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7