ethyl N-{2-oxo-4-[3-(1H-pyrazol-1-yl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}carbamate

• ChemBase编号: 537023
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c12NC(=O)CC(c1ccc(c2)NC(=O)OCC)c1cc(n2nccc2)ccc1
• Canonical SMILES: CCOC(=O)Nc1ccc2c(c1)NC(=O)CC2c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H20N4O3/c1-2-28-21(27)23-15-7-8-17-18(13-20(26)24-19(17)12-15)14-5-3-6-16(11-14)25-10-4-9-22-25/h3-12,18H,2,13H2,1H3,(H,23,27)(H,24,26)
• InChIKey: KUQOJTXDXQULPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-{2-oxo-4-[3-(1H-pyrazol-1-yl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}carbamate
• IUPAC传统名: ethyl N-{2-oxo-4-[3-(pyrazol-1-yl)phenyl]-3,4-dihydro-1H-quinolin-7-yl}carbamate
• 别名: ethyl {2-oxo-4-[3-(1H-pyrazol-1-yl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}carbamate

理论计算性质

JChem

• Acid pKa: 12.81743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2370126
• LogD (pH = 7.4): 3.2370677
• Log P: 3.2370698
• 摩尔折射率: 108.4264 cm^3
• 极化性: 40.396366 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 2.91
• LOG S: -4.43
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5