[4-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)morpholin-3-yl]methanol

• ChemBase编号: 574544
• 分子式: C19H21ClFNO3
• 平均质量: 365.8263432
• 单一同位素质量: 365.11939944
• SMILES: c1(COc2cc(CN3C(COCC3)CO)ccc2)c(Cl)cccc1F
• Canonical SMILES: OCC1COCCN1Cc1cccc(c1)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C19H21ClFNO3/c20-18-5-2-6-19(21)17(18)13-25-16-4-1-3-14(9-16)10-22-7-8-24-12-15(22)11-23/h1-6,9,15,23H,7-8,10-13H2
• InChIKey: LOCNAOVBFWEHAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)morpholin-3-yl]methanol
• IUPAC传统名: [4-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)morpholin-3-yl]methanol
• 别名: (4-{3-[(2-chloro-6-fluorobenzyl)oxy]benzyl}morpholin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.038294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3542378
• LogD (pH = 7.4): 3.3296876
• Log P: 3.3793557
• 摩尔折射率: 95.7347 cm^3
• 极化性: 37.151802 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.47
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6