N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase编号: 467158
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NC(c1cc(c(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)Cn1[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H20FN3O3/c1-3-26-17-9-8-13(10-15(17)20)12(2)21-18(24)11-23-19(25)14-6-4-5-7-16(14)22-23/h4-10,12,22H,3,11H2,1-2H3,(H,21,24)
• InChIKey: FNNZIMVBCXDRJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC传统名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-(3-oxo-1H-indazol-2-yl)acetamide
• 别名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.049279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2039886
• LogD (pH = 7.4): 3.203168
• Log P: 3.204123
• 摩尔折射率: 96.9188 cm^3
• 极化性: 35.80068 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.41
• LOG S: -3.86
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6