1-(3-methoxyphenyl)-4-{3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazin-2-one

• ChemBase编号: 354169
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: N1(C(=O)CN(C(=O)C2ON=C(C2)Cc2ccc(cc2)OC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)C(=O)N1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C23H25N3O5/c1-29-19-8-6-16(7-9-19)12-17-13-21(31-24-17)23(28)25-10-11-26(22(27)15-25)18-4-3-5-20(14-18)30-2/h3-9,14,21H,10-13,15H2,1-2H3
• InChIKey: HQIMBLQOVFIMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-{3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-{3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazin-2-one
• 别名: 4-{[3-(4-methoxybenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.657969
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8834202
• LogD (pH = 7.4): 1.8861992
• Log P: 1.8862348
• 摩尔折射率: 113.2417 cm^3
• 极化性: 43.926723 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.99
• LOG S: -2.22
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 4