N-(2-ethoxyethyl)-2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 504572
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCOCC
• Canonical SMILES: CCOCCNC(=O)C1(Cc2c(C1)cccc2)N1CCN(CC1)CC
• InChI: InChI=1S/C20H31N3O2/c1-3-22-10-12-23(13-11-22)20(19(24)21-9-14-25-4-2)15-17-7-5-6-8-18(17)16-20/h5-8H,3-4,9-16H2,1-2H3,(H,21,24)
• InChIKey: XVAZUAPQANGIDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxyethyl)-2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-(2-ethoxyethyl)-2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-(2-ethoxyethyl)-2-(4-ethyl-1-piperazinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.609233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37004057
• LogD (pH = 7.4): 1.3682715
• Log P: 1.9395833
• 摩尔折射率: 101.7696 cm^3
• 极化性: 39.605476 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.39
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4