5-(2-chlorophenyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 575720
• 分子式: C18H16ClN3O2
• 平均质量: 341.79154
• 单一同位素质量: 341.09310445
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: CC(N(C(=O)c1ccc(o1)c1ccccc1Cl)C)c1ccncn1
• InChI: InChI=1S/C18H16ClN3O2/c1-12(15-9-10-20-11-21-15)22(2)18(23)17-8-7-16(24-17)13-5-3-4-6-14(13)19/h3-12H,1-2H3
• InChIKey: NPHJFAGNEBQPJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-methyl-N-[1-(4-pyrimidinyl)ethyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9539328
• LogD (pH = 7.4): 2.9539547
• Log P: 2.953955
• 摩尔折射率: 92.3878 cm^3
• 极化性: 36.188725 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.71
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4