4-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane

• ChemBase编号: 662583
• 分子式: C14H20FNO2
• 平均质量: 253.3125032
• 单一同位素质量: 253.14780711
• SMILES: N1(Cc2cc(c(cc2)OC)F)CC(OCCC1)C
• Canonical SMILES: COc1ccc(cc1F)CN1CCCOC(C1)C
• InChI: InChI=1S/C14H20FNO2/c1-11-9-16(6-3-7-18-11)10-12-4-5-14(17-2)13(15)8-12/h4-5,8,11H,3,6-7,9-10H2,1-2H3
• InChIKey: RIGBHHLMUJKUIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane
• IUPAC传统名: 4-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane
• 别名: 4-(3-fluoro-4-methoxybenzyl)-2-methyl-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.026717933
• LogD (pH = 7.4): 1.716295
• Log P: 2.1577075
• 摩尔折射率: 69.639 cm^3
• 极化性: 26.884039 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.46
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3