4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-7-phenoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 779510
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(C2c3c(NC(=O)C2)cc(Oc2ccccc2)cc3)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C1CC(=O)Nc2c1ccc(c2)Oc1ccccc1)C
• InChI: InChI=1S/C21H21N3O2/c1-3-24-13-19(14(2)23-24)18-12-21(25)22-20-11-16(9-10-17(18)20)26-15-7-5-4-6-8-15/h4-11,13,18H,3,12H2,1-2H3,(H,22,25)
• InChIKey: ROUBLZGPQNUSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-7-phenoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-7-phenoxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.381888
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3530393
• LogD (pH = 7.4): 3.3537576
• Log P: 3.3537674
• 摩尔折射率: 113.3138 cm^3
• 极化性: 38.406982 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.79
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4