7-methoxy-3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 541236
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN(CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)OC
• InChI: InChI=1S/C18H23N3O2/c1-3-6-20-7-9-21(10-8-20)13-15-11-14-4-5-16(23-2)12-17(14)19-18(15)22/h3-5,11-12H,1,6-10,13H2,2H3,(H,19,22)
• InChIKey: YNNWAVAGZLQISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 3-[(4-allylpiperazin-1-yl)methyl]-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.1972885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69199455
• LogD (pH = 7.4): 1.0786788
• Log P: 1.8413663
• 摩尔折射率: 94.8138 cm^3
• 极化性: 35.48603 Å^3
• 极化表面积: 44.81 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: 1.96
• LOG S: -3.16
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5