4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 755061
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N1OCCC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N1CCCO1
• InChI: InChI=1S/C19H27N3O4/c1-13-14(2)17(25-3)6-5-15(13)12-21-9-7-20-19(24)16(21)11-18(23)22-8-4-10-26-22/h5-6,16H,4,7-12H2,1-3H3,(H,20,24)
• InChIKey: FYYOZTMBRKPVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
• 别名: 3-[2-(2-isoxazolidinyl)-2-oxoethyl]-4-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.98215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15515006
• LogD (pH = 7.4): 1.0716528
• Log P: 1.1139054
• 摩尔折射率: 98.3723 cm^3
• 极化性: 37.99361 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -0.85
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4