2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 686475
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C21H21N3O4/c25-19(14-24-20(26)17-8-1-2-9-18(17)21(24)27)23(13-16-7-5-11-28-16)12-15-6-3-4-10-22-15/h1-4,6,8-10,16H,5,7,11-14H2
• InChIKey: QICJHXADPZNWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.069253
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0246696
• LogD (pH = 7.4): 1.042126
• Log P: 1.0423535
• 摩尔折射率: 102.0999 cm^3
• 极化性: 38.76359 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: 1.97
• LOG S: -2.34
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6