2-{4-[(2,3-difluoro-6-methoxyphenyl)methyl]morpholin-2-yl}ethan-1-ol

• ChemBase编号: 659791
• 分子式: C14H19F2NO3
• 平均质量: 287.3023664
• 单一同位素质量: 287.13329991
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C14H19F2NO3/c1-19-13-3-2-12(15)14(16)11(13)9-17-5-7-20-10(8-17)4-6-18/h2-3,10,18H,4-9H2,1H3
• InChIKey: NZLPEYMGTMNMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-difluoro-6-methoxyphenyl)methyl]morpholin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,3-difluoro-6-methoxyphenyl)methyl]morpholin-2-yl}ethanol
• 别名: 2-[4-(2,3-difluoro-6-methoxybenzyl)morpholin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.8879385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1230485
• LogD (pH = 7.4): 1.251588
• Log P: 1.2534995
• 摩尔折射率: 71.3991 cm^3
• 极化性: 27.281942 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: 0.71
• LOG S: -0.89
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5