3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-6-methoxy-1,4-dihydroquinolin-4-one

• ChemBase编号: 648687
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1c[nH]c2c(c1=O)cc(cc2)OC
• InChI: InChI=1S/C20H25N3O4/c1-4-5-6-17-20(26)22(2)9-10-23(17)19(25)15-12-21-16-8-7-13(27-3)11-14(16)18(15)24/h7-8,11-12,17H,4-6,9-10H2,1-3H3,(H,21,24)
• InChIKey: ABCDXGRXLAOUAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-6-methoxy-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-6-methoxy-1H-quinolin-4-one
• 别名: 3-[(2-butyl-4-methyl-3-oxo-1-piperazinyl)carbonyl]-6-methoxy-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.7148585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9446827
• LogD (pH = 7.4): 1.7860165
• Log P: 1.9472032
• 摩尔折射率: 103.1229 cm^3
• 极化性: 38.719612 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.99
• LOG S: -4.46
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 5