2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)acetamide

• ChemBase编号: 650030
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C19H29N3O4/c1-13-14(2)17(26-4)6-5-15(13)12-22-9-7-21-19(24)16(22)11-18(23)20-8-10-25-3/h5-6,16H,7-12H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: KLFUWODGXBNTBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.05645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28161442
• LogD (pH = 7.4): 0.7463713
• Log P: 0.8037162
• 摩尔折射率: 100.2725 cm^3
• 极化性: 38.71429 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: 0.3
• LOG S: -3.42
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8