7-chloro-N-[(6-hydroxypyrimidin-4-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 526081
• 分子式: C16H14ClN3O3
• 平均质量: 331.75366
• 单一同位素质量: 331.072369
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCc1cc(ncn1)O
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C16H14ClN3O3/c1-8-3-11-9(2)14(23-15(11)12(17)4-8)16(22)18-6-10-5-13(21)20-7-19-10/h3-5,7H,6H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: DGDZMXGVNRYPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-[(6-hydroxypyrimidin-4-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N-[(6-hydroxypyrimidin-4-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N-[(6-hydroxy-4-pyrimidinyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6828785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9308991
• LogD (pH = 7.4): 2.9308786
• Log P: 2.930901
• 摩尔折射率: 86.688 cm^3
• 极化性: 33.254017 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 3