N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)acetamide

• ChemBase编号: 685336
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)C(=O)NC(c2n(ncc2)C)COC)c2c(CCC1)cccc2
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)C(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C18H22N4O3/c1-21-16(9-10-19-21)14(12-25-2)20-17(23)18(24)22-11-5-7-13-6-3-4-8-15(13)22/h3-4,6,8-10,14H,5,7,11-12H2,1-2H3,(H,20,23)
• InChIKey: NYRWVPYJXIIVEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)acetamide
• IUPAC传统名: 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-oxoacetamide
• 别名: 2-(3,4-dihydroquinolin-1(2H)-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.566265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0208318
• LogD (pH = 7.4): 1.0209054
• Log P: 1.0209329
• 摩尔折射率: 104.5685 cm^3
• 极化性: 35.611626 Å^3
• 极化表面积: 76.46 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: 0.8
• LOG S: -2.38
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5