N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(2-oxo-1,2-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 729507
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)Cn1c(=O)ccc2c1cccc2)CC
• InChI: InChI=1S/C19H22N4O2/c1-3-21(12-15-11-20-22(4-2)13-15)19(25)14-23-17-8-6-5-7-16(17)9-10-18(23)24/h5-11,13H,3-4,12,14H2,1-2H3
• InChIKey: CVPZCSITFMMITI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(2-oxo-1,2-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-2-(2-oxoquinolin-1-yl)acetamide
• 别名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(2-oxoquinolin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.227332
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4454751
• LogD (pH = 7.4): 1.4455494
• Log P: 1.4455503
• 摩尔折射率: 109.1085 cm^3
• 极化性: 36.568893 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.04
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6