methyl 4-[4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]benzoate

• ChemBase编号: 721835
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)c(C2CC2)ocn1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C19H21N3O4/c1-25-19(24)14-4-6-15(7-5-14)21-8-10-22(11-9-21)18(23)16-17(13-2-3-13)26-12-20-16/h4-7,12-13H,2-3,8-11H2,1H3
• InChIKey: RFIAJCJIPLEOGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9639949
• LogD (pH = 7.4): 1.9640269
• Log P: 1.9640274
• 摩尔折射率: 96.1842 cm^3
• 极化性: 35.721245 Å^3
• 极化表面积: 75.88 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: 0.88
• LOG S: -2.54
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5