N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 736312
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(C(=O)N(CC2CN(C(=O)C2)CC)C)oc(cc1)CSc1ncccn1
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)c1ccc(o1)CSc1ncccn1)C
• InChI: InChI=1S/C18H22N4O3S/c1-3-22-11-13(9-16(22)23)10-21(2)17(24)15-6-5-14(25-15)12-26-18-19-7-4-8-20-18/h4-8,13H,3,9-12H2,1-2H3
• InChIKey: XYILTZFJOBOMNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5890003
• LogD (pH = 7.4): 0.58906835
• Log P: 0.58906925
• 摩尔折射率: 101.3266 cm^3
• 极化性: 38.018227 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 0.38
• LOG S: -2.25
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7