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

• ChemBase编号: 562917
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C24H25N3O4/c1-16-20(26-23(31-16)18-8-10-19(11-9-18)24(29)30-2)15-27-13-12-25-22(28)21(27)14-17-6-4-3-5-7-17/h3-11,21H,12-15H2,1-2H3,(H,25,28)
• InChIKey: BMKGFMAKWIUJBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.812583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5154774
• LogD (pH = 7.4): 3.0981429
• Log P: 3.1140969
• 摩尔折射率: 127.0119 cm^3
• 极化性: 45.41636 Å^3
• 极化表面积: 84.67 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: 6
• 质子供体: 1
• Log P: 3.47
• LOG S: -2.87
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6