6-methoxy-4-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 787926
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: C(=O)(N1CC(=O)N(CC1)c1ccccc1)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-28-15-7-8-18-16(11-15)17(12-19(25)22-18)21(27)23-9-10-24(20(26)13-23)14-5-3-2-4-6-14/h2-8,11,17H,9-10,12-13H2,1H3,(H,22,25)
• InChIKey: AKISNZCIJWPJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methoxy-4-(3-oxo-4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.189455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82692796
• LogD (pH = 7.4): 0.8269279
• Log P: 0.82692796
• 摩尔折射率: 104.0134 cm^3
• 极化性: 39.33554 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.01
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3