2-fluoro-6-methoxy-4-[(3-propylmorpholin-4-yl)methyl]phenol

• ChemBase编号: 640374
• 分子式: C15H22FNO3
• 平均质量: 283.3384832
• 单一同位素质量: 283.15837179
• SMILES: N1(Cc2cc(c(c(c2)OC)O)F)C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1Cc1cc(F)c(c(c1)OC)O
• InChI: InChI=1S/C15H22FNO3/c1-3-4-12-10-20-6-5-17(12)9-11-7-13(16)15(18)14(8-11)19-2/h7-8,12,18H,3-6,9-10H2,1-2H3
• InChIKey: BVRKTZLRRRYBOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-methoxy-4-[(3-propylmorpholin-4-yl)methyl]phenol
• IUPAC传统名: 2-fluoro-6-methoxy-4-[(3-propylmorpholin-4-yl)methyl]phenol
• 别名: 2-fluoro-6-methoxy-4-[(3-propylmorpholin-4-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.01541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8969214
• LogD (pH = 7.4): 2.7175858
• Log P: 2.7612736
• 摩尔折射率: 75.8795 cm^3
• 极化性: 29.35268 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -1.95
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5