5-(2-chlorophenyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-2-methylfuran-3-carboxamide

• ChemBase编号: 576651
• 分子式: C17H14ClN3O3
• 平均质量: 343.76436
• 单一同位素质量: 343.072369
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)NCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CNC(=O)c1cc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C17H14ClN3O3/c1-10-13(7-15(24-10)12-4-2-3-5-14(12)18)17(23)19-8-11-6-16(22)21-9-20-11/h2-7,9H,8H2,1H3,(H,19,23)(H,20,21,22)
• InChIKey: KORNPQYANLOEJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-2-methylfuran-3-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-2-methylfuran-3-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 11.682526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7319653
• LogD (pH = 7.4): 2.7319446
• Log P: 2.731967
• 摩尔折射率: 90.5638 cm^3
• 极化性: 34.895008 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.21
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4