ethyl 2-{1-[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylformamido}acetate

• ChemBase编号: 731620
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(C(=O)N(CC(=O)OCC)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCOC(=O)CN(C(=O)C1(Cc2c(C1)cccc2)N1CCN(CC1)CC)C
• InChI: InChI=1S/C21H31N3O3/c1-4-23-10-12-24(13-11-23)21(14-17-8-6-7-9-18(17)15-21)20(26)22(3)16-19(25)27-5-2/h6-9H,4-5,10-16H2,1-3H3
• InChIKey: RZOYJKOBXVQTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylformamido}acetate
• IUPAC传统名: ethyl 2-{1-[2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-N-methylformamido}acetate
• 别名: ethyl N-{[2-(4-ethyl-1-piperazinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48049036
• LogD (pH = 7.4): 1.2588912
• Log P: 1.8341122
• 摩尔折射率: 106.4765 cm^3
• 极化性: 41.516766 Å^3
• 极化表面积: 53.09 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: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -1.35
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4