methyl 2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 714804
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c1(nc(oc1)CN1C(C(=O)N(CC1)C)CCCC)C(=O)OC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1occ(n1)C(=O)OC
• InChI: InChI=1S/C15H23N3O4/c1-4-5-6-12-14(19)17(2)7-8-18(12)9-13-16-11(10-22-13)15(20)21-3/h10,12H,4-9H2,1-3H3
• InChIKey: JUCPRWDUBHSWHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]-1,3-oxazole-4-carboxylate
• 别名: methyl 2-[(2-butyl-4-methyl-3-oxo-1-piperazinyl)methyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1407404
• LogD (pH = 7.4): 1.2448174
• Log P: 1.0463196
• 摩尔折射率: 80.2415 cm^3
• 极化性: 31.228296 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 1.51
• LOG S: -2.75
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7