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

• ChemBase编号: 407520
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C24H22N4O2/c29-23(9-8-17-13-27-22-7-2-1-5-20(17)22)28-14-19-10-16-4-3-6-21(24(16)30-19)18-11-25-15-26-12-18/h1-7,11-13,15,19,27H,8-10,14H2,(H,28,29)
• InChIKey: DLGHTKWYQLVOFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.388126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0384612
• LogD (pH = 7.4): 3.0384781
• Log P: 3.0384784
• 摩尔折射率: 115.1045 cm^3
• 极化性: 46.541237 Å^3

Provided by Chembridge

• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -5.75