N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase编号: 371714
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N(Cc1ncccc1C)C)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C20H23N3O2/c1-4-18(23-12-15-9-5-6-10-16(15)19(23)24)20(25)22(3)13-17-14(2)8-7-11-21-17/h5-11,18H,4,12-13H2,1-3H3
• InChIKey: JTDZVVAGDKOTOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(1-oxo-3H-isoindol-2-yl)butanamide
• 别名: N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.251872
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2767582
• LogD (pH = 7.4): 2.3330677
• Log P: 2.333839
• 摩尔折射率: 97.1772 cm^3
• 极化性: 36.982807 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.36
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5