2-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)-1,2-oxazinane

• ChemBase编号: 761085
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(C(=O)N2OCCCC2)nc(oc1)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)N1CCCCO1
• InChI: InChI=1S/C19H23FN4O3/c20-15-5-1-2-6-17(15)23-10-8-22(9-11-23)13-18-21-16(14-26-18)19(25)24-7-3-4-12-27-24/h1-2,5-6,14H,3-4,7-13H2
• InChIKey: AAWFFQNDTZPDFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8655161
• LogD (pH = 7.4): 2.048474
• Log P: 2.0513854
• 摩尔折射率: 98.7931 cm^3
• 极化性: 36.964325 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.12
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4