N-ethyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 740768
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC)CC(=C)C
• InChI: InChI=1S/C21H31N3O3/c1-6-23(13-15(2)3)20(25)12-18-21(26)22-9-10-24(18)14-17-7-8-19(27-5)16(4)11-17/h7-8,11,18H,2,6,9-10,12-14H2,1,3-5H3,(H,22,26)
• InChIKey: FAKFFYKLSUQLCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: N-ethyl-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.198615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0088291
• LogD (pH = 7.4): 1.8573854
• Log P: 1.8923655
• 摩尔折射率: 107.2778 cm^3
• 极化性: 41.521008 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -1.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6