2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 340697
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC)CC=C
• InChI: InChI=1S/C21H29N3O4/c1-5-11-23(12-6-2)19(25)14-17-21(26)22-10-13-24(17)15-16-8-7-9-18(27-3)20(16)28-4/h5-9,17H,1-2,10-15H2,3-4H3,(H,22,26)
• InChIKey: UAMARDHSYLVXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.0800705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8862428
• LogD (pH = 7.4): 1.3419464
• Log P: 1.3523533
• 摩尔折射率: 108.8319 cm^3
• 极化性: 42.038616 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -0.78
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8