N-ethyl-2-{4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]piperazin-1-yl}acetamide

• ChemBase编号: 861825
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCN(CC(=O)NCC)CC2)ccc1C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H27N5O3/c1-3-20-17(25)13-22-8-10-23(11-9-22)18(26)15-5-4-14(2)16(12-15)24-7-6-21-19(24)27/h4-5,12H,3,6-11,13H2,1-2H3,(H,20,25)(H,21,27)
• InChIKey: QIKBSZVXVAFXFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.095628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5929576
• LogD (pH = 7.4): -0.30164045
• Log P: -0.29631406
• 摩尔折射率: 103.1565 cm^3
• 极化性: 38.82759 Å^3
• 极化表面积: 84.99 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: -0.57
• LOG S: -2.75
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 5