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

• ChemBase编号: 511861
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1OCCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCCCO1
• InChI: InChI=1S/C19H27N3O4/c1-14-11-15(5-6-17(14)25-2)13-21-9-7-20-19(24)16(21)12-18(23)22-8-3-4-10-26-22/h5-6,11,16H,3-4,7-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: QYGOXLJCTKSZFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-3-methylphenyl)methyl]-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(4-methoxy-3-methylphenyl)methyl]-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(4-methoxy-3-methylbenzyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.961206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37493423
• LogD (pH = 7.4): 1.093708
• Log P: 1.1178467
• 摩尔折射率: 97.9757 cm^3
• 极化性: 38.06867 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: 2.85
• LOG S: -1.2
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4