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

• ChemBase编号: 611080
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)CC1NC(=O)c2c1cccc2)CC
• InChI: InChI=1S/C20H24N4O2/c1-3-24(4-2)19-14(8-7-11-21-19)13-22-18(25)12-17-15-9-5-6-10-16(15)20(26)23-17/h5-11,17H,3-4,12-13H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: UKLAZSLBSQUEEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.212422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2113465
• LogD (pH = 7.4): 1.888485
• Log P: 1.9132041
• 摩尔折射率: 102.4558 cm^3
• 极化性: 38.20032 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -4.26
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4