4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-phenylmorpholine

• ChemBase编号: 508892
• 分子式: C19H22FNO3
• 平均质量: 331.3812832
• 单一同位素质量: 331.15837179
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CC(OCC1)c1ccccc1
• Canonical SMILES: COc1cc(CN2CCOC(C2)c2ccccc2)c(cc1OC)F
• InChI: InChI=1S/C19H22FNO3/c1-22-17-10-15(16(20)11-18(17)23-2)12-21-8-9-24-19(13-21)14-6-4-3-5-7-14/h3-7,10-11,19H,8-9,12-13H2,1-2H3
• InChIKey: LMDWZTUNLHXBBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-phenylmorpholine
• IUPAC传统名: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-phenylmorpholine
• 别名: 4-(2-fluoro-4,5-dimethoxybenzyl)-2-phenylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.689214
• LogD (pH = 7.4): 3.2908115
• Log P: 3.3077416
• 摩尔折射率: 91.1008 cm^3
• 极化性: 35.303852 Å^3
• 极化表面积: 30.93 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: 0
• Log P: 3.09
• LOG S: -3.25
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5