2-methoxy-N-{3-[2-(5-oxopyrrolidin-2-yl)acetamido]phenyl}benzamide

• ChemBase编号: 318606
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(NC(=O)CC2NC(=O)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)NC(=O)CC1CCC(=O)N1
• InChI: InChI=1S/C20H21N3O4/c1-27-17-8-3-2-7-16(17)20(26)23-14-6-4-5-13(11-14)22-19(25)12-15-9-10-18(24)21-15/h2-8,11,15H,9-10,12H2,1H3,(H,21,24)(H,22,25)(H,23,26)
• InChIKey: SQWTXAXCEKAFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{3-[2-(5-oxopyrrolidin-2-yl)acetamido]phenyl}benzamide
• IUPAC传统名: 2-methoxy-N-{3-[2-(5-oxopyrrolidin-2-yl)acetamido]phenyl}benzamide
• 别名: 2-methoxy-N-(3-{[(5-oxopyrrolidin-2-yl)acetyl]amino}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.975184
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5636692
• LogD (pH = 7.4): 1.5636681
• Log P: 1.5636692
• 摩尔折射率: 102.9861 cm^3
• 极化性: 38.202137 Å^3
• 极化表面积: 96.53 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: 4
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.78
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6