2-[3-(3-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 844515
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1ncccc1C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N(Cc2ncccc2C)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C22H25N3O4/c1-15-7-6-10-23-18(15)14-24(2)19(26)12-22(13-20(27)25(3)21(22)28)16-8-5-9-17(11-16)29-4/h5-11H,12-14H2,1-4H3
• InChIKey: PPZWKEMWFDAEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-[3-(3-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-[3-(3-methoxyphenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.634472
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1146842
• LogD (pH = 7.4): 1.1709969
• Log P: 1.1717682
• 摩尔折射率: 107.6685 cm^3
• 极化性: 41.652573 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -3.02
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5