N-[4-(1-ethyl-1H-imidazol-5-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]butanamide

• ChemBase编号: 572279
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(c2n(cnc2)CC)c2c(NC(=O)C1)cc(c(c2)NC(=O)CCC)OC
• Canonical SMILES: CCCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2c1cncn1CC
• InChI: InChI=1S/C19H24N4O3/c1-4-6-18(24)22-15-7-12-13(16-10-20-11-23(16)5-2)8-19(25)21-14(12)9-17(15)26-3/h7,9-11,13H,4-6,8H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: UBWWCBVQFBGQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1-ethyl-1H-imidazol-5-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]butanamide
• IUPAC传统名: N-[4-(3-ethylimidazol-4-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]butanamide
• 别名: N-[4-(1-ethyl-1H-imidazol-5-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]butanamide

理论计算性质

JChem

• Acid pKa: 12.48748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9769809
• LogD (pH = 7.4): 1.4286269
• Log P: 1.4666469
• 摩尔折射率: 101.9382 cm^3
• 极化性: 37.426838 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 0.84
• LOG S: -2.51
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6