N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-7-chloro-4-hydroxy-N-methylquinoline-3-carboxamide

• ChemBase编号: 626983
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: c1(C(=O)N(CC2CN(C(=O)C2)C(C)(C)C)C)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)ncc(c2O)C(=O)N(CC1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C20H24ClN3O3/c1-20(2,3)24-11-12(7-17(24)25)10-23(4)19(27)15-9-22-16-8-13(21)5-6-14(16)18(15)26/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,22,26)
• InChIKey: HRAYXIFSKINPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-7-chloro-4-hydroxy-N-methylquinoline-3-carboxamide
• IUPAC传统名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-7-chloro-4-hydroxy-N-methylquinoline-3-carboxamide
• 别名: N-[(1-tert-butyl-5-oxo-3-pyrrolidinyl)methyl]-7-chloro-4-hydroxy-N-methyl-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.887292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5656335
• LogD (pH = 7.4): 2.5522063
• Log P: 2.5658267
• 摩尔折射率: 104.6372 cm^3
• 极化性: 41.15577 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.67
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4