N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 849382
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C20H22N4O3/c25-18(12-17-15-5-1-2-6-16(15)20(26)23-17)22-13-14-4-3-7-21-19(14)24-8-10-27-11-9-24/h1-7,17H,8-13H2,(H,22,25)(H,23,26)
• InChIKey: JLRRCRFBJUYCDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.19452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31542286
• LogD (pH = 7.4): 0.9591011
• Log P: 0.9810877
• 摩尔折射率: 102.0331 cm^3
• 极化性: 38.184452 Å^3
• 极化表面积: 83.56 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: 0.8
• LOG S: -3.81
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5