[5-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 505766
• 分子式: C17H20FNO3
• 平均质量: 305.3440032
• 单一同位素质量: 305.14272173
• SMILES: c1(oc(cc1)CO)CN1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H20FNO3/c18-14-3-1-2-13(8-14)9-17-11-19(6-7-21-17)10-15-4-5-16(12-20)22-15/h1-5,8,17,20H,6-7,9-12H2
• InChIKey: HVFOYGJNLHGBLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)furan-2-yl]methanol
• 别名: (5-{[2-(3-fluorobenzyl)-4-morpholinyl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0244645
• LogD (pH = 7.4): 2.0652714
• Log P: 2.1246436
• 摩尔折射率: 82.0137 cm^3
• 极化性: 31.38263 Å^3
• 极化表面积: 45.84 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: 2.26
• LOG S: -2.71
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 5