4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 350396
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C20H25N3O4/c1-14-18(15(2)27-21-14)7-8-19(24)23-10-9-22(20(25)13-23)12-16-5-4-6-17(11-16)26-3/h4-6,11H,7-10,12-13H2,1-3H3
• InChIKey: IUAOZCAAVDNXOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• LogD (pH = 7.4): 0.9051182
• Log P: 0.90511894
• 摩尔折射率: 101.5724 cm^3
• 极化性: 38.402283 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.416943
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.905065

Provided by Chembridge

• Log P: 1.34
• LOG S: -3.05
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0