N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase编号: 687478
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCN(C(=O)Cn2[nH]c3c(c2=O)cccc3)C)cc(c1)C
• InChI: InChI=1S/C20H23N3O3/c1-14-10-15(2)12-16(11-14)26-9-8-22(3)19(24)13-23-20(25)17-6-4-5-7-18(17)21-23/h4-7,10-12,21H,8-9,13H2,1-3H3
• InChIKey: ODHOSCCQYRSDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(3-oxo-1H-indazol-2-yl)acetamide
• 别名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.049446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6156704
• LogD (pH = 7.4): 3.6148498
• Log P: 3.6158047
• 摩尔折射率: 101.9905 cm^3
• 极化性: 37.78875 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.87
• LOG S: -4.23
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6