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

• ChemBase编号: 690431
• 分子式: C27H25N3O4
• 平均质量: 455.5051
• 单一同位素质量: 455.1845063
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)c2oc(cc2)c2ccc(cc2)OC)nc(cc(n1)C)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C27H25N3O4/c1-16-13-17(2)30-26(29-16)22-6-4-5-19-14-21(33-25(19)22)15-28-27(31)24-12-11-23(34-24)18-7-9-20(32-3)10-8-18/h4-13,21H,14-15H2,1-3H3,(H,28,31)
• InChIKey: OHYVRXYIJRHMOD-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-(4-methoxyphenyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)furan-2-carboxamide
• 别名: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.548302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.895342
• LogD (pH = 7.4): 3.8961027
• Log P: 3.8961124
• 摩尔折射率: 138.6913 cm^3
• 极化性: 50.583313 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: 4.93
• LOG S: -6.75
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5