1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine

• ChemBase编号: 655329
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCN(CC1)C(=O)c1ccccc1OC)C
• InChI: InChI=1S/C25H29N3O4/c1-17-15-19(9-10-22(17)30-3)24-26-21(18(2)32-24)16-27-11-13-28(14-12-27)25(29)20-7-5-6-8-23(20)31-4/h5-10,15H,11-14,16H2,1-4H3
• InChIKey: BICSDQRZABBHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine
• 别名: 1-(2-methoxybenzoyl)-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.861592
• LogD (pH = 7.4): 3.2795475
• Log P: 3.2886047
• 摩尔折射率: 133.9986 cm^3
• 极化性: 47.576473 Å^3
• 极化表面积: 68.04 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: 3.79
• LOG S: -4.04
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4