N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 377543
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: C1(=O)NC(CC(=O)N(Cc2cnccc2)Cc2cc(c(cc2)OC)OC)c2c1cccc2
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)CC1NC(=O)c2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C25H25N3O4/c1-31-22-10-9-17(12-23(22)32-2)15-28(16-18-6-5-11-26-14-18)24(29)13-21-19-7-3-4-8-20(19)25(30)27-21/h3-12,14,21H,13,15-16H2,1-2H3,(H,27,30)
• InChIKey: CBKDAKZUIQJJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.239938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.057631
• LogD (pH = 7.4): 2.1288838
• Log P: 2.1298933
• 摩尔折射率: 120.6522 cm^3
• 极化性: 46.16653 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.78
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6