4-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 729509
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN(C(=O)N)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)C(=O)N
• InChI: InChI=1S/C16H20N4O3/c1-23-13-3-2-11-8-12(15(21)18-14(11)9-13)10-19-4-6-20(7-5-19)16(17)22/h2-3,8-9H,4-7,10H2,1H3,(H2,17,22)(H,18,21)
• InChIKey: YXFBZWAUIOBFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]piperazine-1-carboxamide
• 别名: 4-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.195318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1475291
• LogD (pH = 7.4): -0.063356064
• Log P: 0.003465326
• 摩尔折射率: 88.599 cm^3
• 极化性: 32.882835 Å^3
• 极化表面积: 87.9 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: 2
• Log P: 0.15
• LOG S: -2.94
• 极化表面积: 91.66 Å^2
• 可自由旋转的化学键: 3