5-(2-chlorophenyl)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 638325
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H18ClN3O3/c1-12-11-13(2)23(19(25)22-12)10-9-21-18(24)17-8-7-16(26-17)14-5-3-4-6-15(14)20/h3-8,11H,9-10H2,1-2H3,(H,21,24)
• InChIKey: OKWGDKMPSBSGHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.460113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1429722
• LogD (pH = 7.4): 2.1429725
• Log P: 2.1429725
• 摩尔折射率: 100.5446 cm^3
• 极化性: 38.573296 Å^3
• 极化表面积: 74.91 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.77
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5