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

• ChemBase编号: 333772
• 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)N(Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1[nH]c2c(c1=O)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3O3/c1-26-11-10-22(12-14-6-8-15(20)9-7-14)18(24)13-23-19(25)16-4-2-3-5-17(16)21-23/h2-9,21H,10-13H2,1H3
• InChIKey: IEXDAUKIKMVPTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.74

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.049441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7649775
• LogD (pH = 7.4): 2.764157
• Log P: 2.765112
• 摩尔折射率: 97.2284 cm^3
• 极化性: 35.817097 Å^3
• 极化表面积: 61.88 Å^2