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

• ChemBase编号: 729144
• 分子式: C16H21N3O3S2
• 平均质量: 367.48624
• 单一同位素质量: 367.10243355
• SMILES: c1(C(=O)NCc2nc(sc2)CSC)cc(oc1)CN1CCOCC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H21N3O3S2/c1-23-11-15-18-13(10-24-15)7-17-16(20)12-6-14(22-9-12)8-19-2-4-21-5-3-19/h6,9-10H,2-5,7-8,11H2,1H3,(H,17,20)
• InChIKey: QEESSOHMMQNLBB-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-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.703974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7011093
• LogD (pH = 7.4): 1.0258771
• Log P: 1.0320823
• 摩尔折射率: 96.2609 cm^3
• 极化性: 36.74703 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.56
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7