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

• ChemBase编号: 410014
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC)C
• InChI: InChI=1S/C19H29N3O5/c1-21(10-11-25-2)17(23)12-15-19(24)20-8-9-22(15)13-14-6-5-7-16(26-3)18(14)27-4/h5-7,15H,8-13H2,1-4H3,(H,20,24)
• InChIKey: SPHFSJOEDRBGMD-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-(2-methoxyethyl)-N-methylacetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)-N-methylacetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-methoxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.96418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.61412555
• LogD (pH = 7.4): -0.16720481
• Log P: -0.15712179
• 摩尔折射率: 101.55 cm^3
• 极化性: 39.566177 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -0.12
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6