1-(2,6-dimethylquinoline-3-carbonyl)-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 444990
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2CC(C(=O)NCC)CC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C19H23N3O2/c1-4-20-18(23)14-7-8-22(11-14)19(24)16-10-15-9-12(2)5-6-17(15)21-13(16)3/h5-6,9-10,14H,4,7-8,11H2,1-3H3,(H,20,23)
• InChIKey: NWWQZOMINFPEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylquinoline-3-carbonyl)-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2,6-dimethylquinoline-3-carbonyl)-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-[(2,6-dimethylquinolin-3-yl)carbonyl]-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.489609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6163032
• LogD (pH = 7.4): 1.6314782
• Log P: 1.6316752
• 摩尔折射率: 93.5782 cm^3
• 极化性: 36.67504 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.21
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3