1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 406994
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)Cn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C20H21N5O3/c1-22-19(27)12-16(13-21-22)23-8-10-24(11-9-23)20(28)14-25-17-5-3-2-4-15(17)6-7-18(25)26/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: OEKWBANONJFKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-{2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}quinolin-2-one
• 别名: 1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.246835
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16112322
• LogD (pH = 7.4): -0.16112226
• Log P: -0.16112223
• 摩尔折射率: 106.7091 cm^3
• 极化性: 39.021282 Å^3
• 极化表面积: 76.53 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: 0
• Log P: 0.46
• LOG S: -2.36
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 3