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

• ChemBase编号: 322300
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C24H25N3O4/c1-29-21-8-6-16(10-22(21)30-2)7-9-23(28)27-14-19-11-17-4-3-5-20(24(17)31-19)18-12-25-15-26-13-18/h3-6,8,10,12-13,15,19H,7,9,11,14H2,1-2H3,(H,27,28)
• InChIKey: ZEUYGKZVJNWERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.141379
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6243567
• LogD (pH = 7.4): 2.6243737
• Log P: 2.624374
• 摩尔折射率: 116.9444 cm^3
• 极化性: 46.324177 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.92
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6