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

• ChemBase编号: 639622
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)c2cc(N3C(=O)CCC3)ccc2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)c1cccc2c1OC(C2)CNC(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C26H26N4O3/c1-16-12-17(2)29-25(28-16)22-9-4-6-18-14-21(33-24(18)22)15-27-26(32)19-7-3-8-20(13-19)30-11-5-10-23(30)31/h3-4,6-9,12-13,21H,5,10-11,14-15H2,1-2H3,(H,27,32)
• InChIKey: XPCNVRDUZTUVLL-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}-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.632324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8550904
• LogD (pH = 7.4): 2.8558521
• Log P: 2.8558617
• 摩尔折射率: 135.6977 cm^3
• 极化性: 48.072163 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.4
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5