N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 439397
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(C(=O)NCCN1CC=C(C)C)CC(=O)NCc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CNC(=O)CC1N(CCNC1=O)CC=C(C)C)OC
• InChI: InChI=1S/C20H29N3O4/c1-14(2)7-9-23-10-8-21-20(25)17(23)12-19(24)22-13-15-11-16(26-3)5-6-18(15)27-4/h5-7,11,17H,8-10,12-13H2,1-4H3,(H,21,25)(H,22,24)
• InChIKey: CQXTWRJOBPYGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(2,5-dimethoxybenzyl)-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.772676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.032220144
• LogD (pH = 7.4): 0.9734568
• Log P: 1.0274237
• 摩尔折射率: 104.728 cm^3
• 极化性: 40.44084 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.04
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8