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

• ChemBase编号: 506302
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(N2CCN(CC2)CC)(C(=O)NCc2nocc2)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCc1ccon1
• InChI: InChI=1S/C20H26N4O2/c1-2-23-8-10-24(11-9-23)20(13-16-5-3-4-6-17(16)14-20)19(25)21-15-18-7-12-26-22-18/h3-7,12H,2,8-11,13-15H2,1H3,(H,21,25)
• InChIKey: ZOKNJPCBBLSNLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.234003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46144518
• LogD (pH = 7.4): 1.2657632
• Log P: 1.8002412
• 摩尔折射率: 101.5099 cm^3
• 极化性: 38.959343 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.59
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4