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

• ChemBase编号: 664021
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(coc1C)CN1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1coc(n1)C
• InChI: InChI=1S/C17H21N3O3/c1-13-18-15(12-23-13)11-19-7-9-20(10-8-19)16-5-3-14(4-6-16)17(21)22-2/h3-6,12H,7-11H2,1-2H3
• InChIKey: SUDBTXHFRCUDHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.020178
• LogD (pH = 7.4): 1.7759166
• Log P: 1.8027873
• 摩尔折射率: 87.8025 cm^3
• 极化性: 33.240578 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.81
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5