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

• ChemBase编号: 747752
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)CCc2c[nH]c3c2cccc3)nc(cc(n1)C)C
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C26H26N4O2/c1-16-12-17(2)30-26(29-16)22-8-5-6-18-13-20(32-25(18)22)15-28-24(31)11-10-19-14-27-23-9-4-3-7-21(19)23/h3-9,12,14,20,27H,10-11,13,15H2,1-2H3,(H,28,31)
• InChIKey: SQHDYBOUCHSLNB-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-(1H-indol-3-yl)propanamide
• IUPAC传统名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide
• 别名: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-indol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.481919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1191726
• LogD (pH = 7.4): 4.1199346
• Log P: 4.1199446
• 摩尔折射率: 134.5624 cm^3
• 极化性: 49.376377 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.03
• LOG S: -6.47
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6