4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 730125
• 分子式: C24H23N5O3
• 平均质量: 429.47112
• 单一同位素质量: 429.18008962
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCC2Oc3c(c4cncnc4)cccc3C2)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C24H23N5O3/c1-15-5-6-17(10-21(15)29-8-7-27-24(29)31)23(30)28-13-19-9-16-3-2-4-20(22(16)32-19)18-11-25-14-26-12-18/h2-6,10-12,14,19H,7-9,13H2,1H3,(H,27,31)(H,28,30)
• InChIKey: ATLOYQBYKJJECY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-{[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.797933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8487685
• LogD (pH = 7.4): 1.8487855
• Log P: 1.8487858
• 摩尔折射率: 119.9901 cm^3
• 极化性: 46.27831 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 1.85
• LOG S: -6.34
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5