N-methyl-N-[3-(2-methylphenoxy)propyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase编号: 618142
• 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(CCCOc1c(C)cccc1)C
• Canonical SMILES: O=C(N(CCCOc1ccccc1C)C)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-15-8-3-6-11-18(15)26-13-7-12-22(2)19(24)14-23-20(25)16-9-4-5-10-17(16)21-23/h3-6,8-11,21H,7,12-14H2,1-2H3
• InChIKey: LKRQGYGFWBPUIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.049447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1622088
• LogD (pH = 7.4): 3.1613882
• Log P: 3.162343
• 摩尔折射率: 101.8147 cm^3
• 极化性: 37.865803 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.12
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 7