1-(2-methoxybenzoyl)-4-{3-[(4-methoxyphenyl)methyl]-1,2-oxazole-5-carbonyl}piperazine

• ChemBase编号: 323933
• 分子式: C24H25N3O5
• 平均质量: 435.4724
• 单一同位素质量: 435.17942092
• SMILES: c1(C(=O)N2CCN(C(=O)c3c(OC)cccc3)CC2)cc(no1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1noc(c1)C(=O)N1CCN(CC1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C24H25N3O5/c1-30-19-9-7-17(8-10-19)15-18-16-22(32-25-18)24(29)27-13-11-26(12-14-27)23(28)20-5-3-4-6-21(20)31-2/h3-10,16H,11-15H2,1-2H3
• InChIKey: AGCVDTZHXGJJDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1343403
• LogD (pH = 7.4): 2.1343405
• Log P: 2.1343405
• 摩尔折射率: 119.4809 cm^3
• 极化性: 44.650867 Å^3
• 极化表面积: 85.11 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: 2.64
• LOG S: -4.05
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 4