methyl 4-(4-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 595865
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C25H27N3O5/c1-17-22(26-23(33-17)18-7-9-19(10-8-18)25(30)32-3)16-27-11-13-28(14-12-27)24(29)20-5-4-6-21(15-20)31-2/h4-10,15H,11-14,16H2,1-3H3
• InChIKey: SPQASZKUCGGKJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.49412
• LogD (pH = 7.4): 2.9267642
• Log P: 2.9363315
• 摩尔折射率: 134.5195 cm^3
• 极化性: 47.725994 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.84
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 5