N-{2-methoxy-4-[2-(5-oxopyrrolidin-2-yl)acetamido]phenyl}-2,2-dimethylpropanamide

• ChemBase编号: 722658
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C(=O)(Nc1c(cc(NC(=O)CC2NC(=O)CC2)cc1)OC)C(C)(C)C
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)CC1CCC(=O)N1
• InChI: InChI=1S/C18H25N3O4/c1-18(2,3)17(24)21-13-7-5-11(9-14(13)25-4)20-16(23)10-12-6-8-15(22)19-12/h5,7,9,12H,6,8,10H2,1-4H3,(H,19,22)(H,20,23)(H,21,24)
• InChIKey: GUBAAXBDNCVXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methoxy-4-[2-(5-oxopyrrolidin-2-yl)acetamido]phenyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-methoxy-4-[2-(5-oxopyrrolidin-2-yl)acetamido]phenyl}-2,2-dimethylpropanamide
• 别名: N-(2-methoxy-4-{[(5-oxopyrrolidin-2-yl)acetyl]amino}phenyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.346509
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5090312
• LogD (pH = 7.4): 1.5090265
• Log P: 1.5090313
• 摩尔折射率: 96.018 cm^3
• 极化性: 36.0141 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: 0.21
• LOG S: -3.22
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6