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

• ChemBase编号: 857227
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1OCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCCO1
• InChI: InChI=1S/C18H25N3O4/c1-13-10-14(4-5-16(13)24-2)12-20-8-6-19-18(23)15(20)11-17(22)21-7-3-9-25-21/h4-5,10,15H,3,6-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: OKVPAQXZSKDQGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9090805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14242858
• LogD (pH = 7.4): 0.57634443
• Log P: 0.6004841
• 摩尔折射率: 93.3311 cm^3
• 极化性: 36.233376 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: 2.29
• LOG S: -1.01
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4