2-{[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}acetamide

• ChemBase编号: 862544
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C1(N2CCN(CC2)CC)(C(=O)NCC(=O)N)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCC(=O)N
• InChI: InChI=1S/C18H26N4O2/c1-2-21-7-9-22(10-8-21)18(17(24)20-13-16(19)23)11-14-5-3-4-6-15(14)12-18/h3-6H,2,7-13H2,1H3,(H2,19,23)(H,20,24)
• InChIKey: CSFWQBNHRWMTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}acetamide
• IUPAC传统名: 2-{[2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]formamido}acetamide
• 别名: N-(2-amino-2-oxoethyl)-2-(4-ethyl-1-piperazinyl)-2-indanecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.901702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9437681
• LogD (pH = 7.4): -0.22088161
• Log P: 0.3007915
• 摩尔折射率: 93.8843 cm^3
• 极化性: 36.43595 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.06
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5