4-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 478139
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(C(=O)N2C(C(=O)N(Cc3cc(ccc3)C)CC2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O3/c1-15-6-5-7-17(12-15)14-25-10-11-26(16(2)22(25)28)23(29)19-13-21(27)24-20-9-4-3-8-18(19)20/h3-9,12-13,16H,10-11,14H2,1-2H3,(H,24,27)
• InChIKey: SMTYMMYNYPNGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-1H-quinolin-2-one
• 别名: 4-{[2-methyl-4-(3-methylbenzyl)-3-oxopiperazin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.376564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4821653
• LogD (pH = 7.4): 2.4821653
• Log P: 2.4821658
• 摩尔折射率: 112.7729 cm^3
• 极化性: 42.07999 Å^3
• 极化表面积: 69.72 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: 2.96
• LOG S: -4.57
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3