1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 754380
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-14-17-18(20-15(2)21-19(17)26-22-14)24-10-8-23(9-11-24)12-13-25-16-6-4-3-5-7-16/h3-7H,8-13H2,1-2H3
• InChIKey: AKDXVFATADFZJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(2-phenoxyethyl)piperazine
• 别名: 3,6-dimethyl-4-[4-(2-phenoxyethyl)-1-piperazinyl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.005513
• LogD (pH = 7.4): 2.611538
• Log P: 2.92262
• 摩尔折射率: 101.0049 cm^3
• 极化性: 38.17117 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.87
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5