N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 663209
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CC1NC(=O)c2c1cccc2)C
• InChI: InChI=1S/C19H21N3O3/c1-11-8-12(2)21-19(25-3)15(11)10-20-17(23)9-16-13-6-4-5-7-14(13)18(24)22-16/h4-8,16H,9-10H2,1-3H3,(H,20,23)(H,22,24)
• InChIKey: PHHTYDSNZJXDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.185652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5521328
• LogD (pH = 7.4): 1.5783199
• Log P: 1.5786645
• 摩尔折射率: 94.6259 cm^3
• 极化性: 35.756714 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.55
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5