5-{1-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 599759
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C21H23N3O3S/c1-22-21(26)19-8-7-18(28-19)17-4-3-9-24(17)12-14-10-13-11-15(27-2)5-6-16(13)23-20(14)25/h5-8,10-11,17H,3-4,9,12H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: WMFXOQQADVYUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• 别名: 5-{1-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.643242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32759887
• LogD (pH = 7.4): 2.0505447
• Log P: 2.5726717
• 摩尔折射率: 112.0739 cm^3
• 极化性: 41.625267 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.19
• LOG S: -3.97
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5