1-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 676059
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)Cn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C20H25N3O3/c1-3-4-8-17-20(26)21(2)12-13-22(17)19(25)14-23-16-9-6-5-7-15(16)10-11-18(23)24/h5-7,9-11,17H,3-4,8,12-14H2,1-2H3
• InChIKey: HDWJEWSMEVVQLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]quinolin-2-one
• 别名: 1-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.134872
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.506893
• LogD (pH = 7.4): 1.506893
• Log P: 1.506893
• 摩尔折射率: 100.0464 cm^3
• 极化性: 38.103035 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.83
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5