7-fluoro-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 388147
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCNC(=O)c2oc3c(c2C)cccc3F)nc(n1)C
• InChI: InChI=1S/C17H16FN3O3/c1-9-12-4-3-5-13(18)16(12)24-15(9)17(23)19-7-6-11-8-14(22)21-10(2)20-11/h3-5,8H,6-7H2,1-2H3,(H,19,23)(H,20,21,22)
• InChIKey: ZPWIPHBXEPGIIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.008448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7882967
• LogD (pH = 7.4): 2.788299
• Log P: 2.7883096
• 摩尔折射率: 86.3822 cm^3
• 极化性: 32.874252 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: 1.18
• LOG S: -2.61
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4