5-(2-chlorophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 739843
• 分子式: C18H16ClN3O2
• 平均质量: 341.79154
• 单一同位素质量: 341.09310445
• SMILES: c1(oc(C(=O)NCc2nc(cc(n2)C)C)cc1)c1c(Cl)cccc1
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C18H16ClN3O2/c1-11-9-12(2)22-17(21-11)10-20-18(23)16-8-7-15(24-16)13-5-3-4-6-14(13)19/h3-9H,10H2,1-2H3,(H,20,23)
• InChIKey: BDEOSOYTZOMISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.194557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8057256
• LogD (pH = 7.4): 2.8060236
• Log P: 2.8060277
• 摩尔折射率: 92.2131 cm^3
• 极化性: 36.035694 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 3.3
• LOG S: -4.51
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4