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

• ChemBase编号: 317163
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)CCc2cc(c(cc2)OC)OC)nc(cc(n1)C)C
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C26H29N3O4/c1-16-12-17(2)29-26(28-16)21-7-5-6-19-14-20(33-25(19)21)15-27-24(30)11-9-18-8-10-22(31-3)23(13-18)32-4/h5-8,10,12-13,20H,9,11,14-15H2,1-4H3,(H,27,30)
• InChIKey: UWBQRHZXAMAVML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 3-(3,4-dimethoxyphenyl)-N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.269468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6078064
• LogD (pH = 7.4): 3.6085677
• Log P: 3.6085775
• 摩尔折射率: 136.4023 cm^3
• 极化性: 49.17602 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: 3.7
• LOG S: -5.74
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6