1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 433308
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c23-19(17-18(15-6-7-15)25-14-20-17)22-10-8-21(9-11-22)12-13-24-16-4-2-1-3-5-16/h1-5,14-15H,6-13H2
• InChIKey: JCJKOTMNQWSJCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(2-phenoxyethyl)piperazine
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8339585
• LogD (pH = 7.4): 1.6788615
• Log P: 1.7134798
• 摩尔折射率: 94.2126 cm^3
• 极化性: 36.002422 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.65
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6