N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 830118
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: C1(=O)NC(CC(=O)N(Cc2cc(no2)c2ccccc2)C)c2c1cccc2
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H19N3O3/c1-24(13-15-11-18(23-27-15)14-7-3-2-4-8-14)20(25)12-19-16-9-5-6-10-17(16)21(26)22-19/h2-11,19H,12-13H2,1H3,(H,22,26)
• InChIKey: WBLQJMKAEZWSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(3-phenyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.243689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.256057
• LogD (pH = 7.4): 2.2560573
• Log P: 2.2560575
• 摩尔折射率: 101.3538 cm^3
• 极化性: 39.366005 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 0.61
• LOG S: -2.36
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5