1-(2-methoxybenzoyl)-4-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine

• ChemBase编号: 527302
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)C2ON=C(C2)CCc2ccccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)C1ON=C(C1)CCc1ccccc1
• InChI: InChI=1S/C24H27N3O4/c1-30-21-10-6-5-9-20(21)23(28)26-13-15-27(16-14-26)24(29)22-17-19(25-31-22)12-11-18-7-3-2-4-8-18/h2-10,22H,11-17H2,1H3
• InChIKey: DTIOKBFTVAJYGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)-4-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(2-methoxybenzoyl)-4-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine
• 别名: 1-(2-methoxybenzoyl)-4-{[3-(2-phenylethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}piperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -3.19

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.369971
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8060966
• LogD (pH = 7.4): 2.811764
• Log P: 2.8118367
• 摩尔折射率: 116.8625 cm^3
• 极化性: 44.795315 Å^3
• 极化表面积: 71.44 Å^2