N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 637773
• 分子式: C16H21N3O2S2
• 平均质量: 351.48684
• 单一同位素质量: 351.10751893
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C16H21N3O2S2/c1-22-11-15-18-12(10-23-15)8-17-16(20)14-5-4-13(21-14)9-19-6-2-3-7-19/h4-5,10H,2-3,6-9,11H2,1H3,(H,17,20)
• InChIKey: WEMPYTRERWFJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.695581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.795416
• LogD (pH = 7.4): 0.95491725
• Log P: 1.5763813
• 摩尔折射率: 94.6049 cm^3
• 极化性: 36.02441 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.22
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7