6-methoxy-3-methyl-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 668379
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1cc(=O)[nH]cn1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C16H15N3O4/c1-9-12-4-3-11(22-2)6-13(12)23-15(9)16(21)17-7-10-5-14(20)19-8-18-10/h3-6,8H,7H2,1-2H3,(H,17,21)(H,18,19,20)
• InChIKey: OUNVUVLUNWPQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.422303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5983403
• LogD (pH = 7.4): 0.59475803
• Log P: 0.598394
• 摩尔折射率: 84.2168 cm^3
• 极化性: 32.02403 Å^3
• 极化表面积: 92.93 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: 0.25
• LOG S: -3.01
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 4