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

• ChemBase编号: 731340
• 分子式: C20H31N3O5
• 平均质量: 393.47724
• 单一同位素质量: 393.22637111
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOCC)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CCOCCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C20H31N3O5/c1-4-28-12-6-9-21-18(24)13-16-20(25)22-10-11-23(16)14-15-7-5-8-17(26-2)19(15)27-3/h5,7-8,16H,4,6,9-14H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: YXOJKERTIFHATC-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-(3-ethoxypropyl)acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-ethoxypropyl)acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-ethoxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.827227
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3779304
• LogD (pH = 7.4): 0.02733605
• Log P: 0.03596984
• 摩尔折射率: 106.2673 cm^3
• 极化性: 41.40084 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.64
• LOG S: -0.74
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7