N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-phenoxyfuran-2-carboxamide

• ChemBase编号: 696072
• 分子式: C26H23N3O4
• 平均质量: 441.47852
• 单一同位素质量: 441.16885623
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)c2oc(cc2)Oc2ccccc2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)c1cccc2c1OC(C2)CNC(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C26H23N3O4/c1-16-13-17(2)29-25(28-16)21-10-6-7-18-14-20(32-24(18)21)15-27-26(30)22-11-12-23(33-22)31-19-8-4-3-5-9-19/h3-13,20H,14-15H2,1-2H3,(H,27,30)
• InChIKey: PCBGCXISFDHDBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-phenoxyfuran-2-carboxamide
• IUPAC传统名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-phenoxyfuran-2-carboxamide
• 别名: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-phenoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 13.832701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9893136
• LogD (pH = 7.4): 3.990073
• Log P: 3.9900827
• 摩尔折射率: 132.7085 cm^3
• 极化性: 47.44302 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.54
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6