2-ethyl-4-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)morpholine

• ChemBase编号: 415624
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N1CC(OCC1)CC
• Canonical SMILES: CCC1OCCN(C1)C(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N6O3/c1-2-15-12-25(10-11-27-15)18(26)16-14-28-17(22-16)13-23-6-8-24(9-7-23)19-20-4-3-5-21-19/h3-5,14-15H,2,6-13H2,1H3
• InChIKey: NMFCGWMBEWGDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)morpholine
• IUPAC传统名: 2-ethyl-4-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)morpholine
• 别名: 2-ethyl-4-({2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6572626
• LogD (pH = 7.4): 0.8250373
• Log P: 0.8276556
• 摩尔折射率: 104.3131 cm^3
• 极化性: 39.178276 Å^3
• 极化表面积: 87.83 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: 7
• 质子供体: 0
• Log P: -0.28
• LOG S: -3.09
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 5