4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-oxazepane

• ChemBase编号: 578788
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: c1(nc(c(o1)C)CN1CCCOCC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCOCCC1)C)F
• InChI: InChI=1S/C17H21FN2O3/c1-12-16(11-20-6-3-8-22-9-7-20)19-17(23-12)14-10-13(21-2)4-5-15(14)18/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: PYNVCSDKHTYXBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-oxazepane
• IUPAC传统名: 4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-oxazepane
• 别名: 4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34669048
• LogD (pH = 7.4): 1.7993476
• Log P: 1.9888273
• 摩尔折射率: 95.6587 cm^3
• 极化性: 33.087967 Å^3
• 极化表面积: 47.73 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: 2.9
• LOG S: -3.0
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4