4-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]morpholine

• ChemBase编号: 791140
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: COc1c(cccc1OC)CN1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H24FNO3/c1-23-19-8-4-6-16(20(19)24-2)13-22-9-10-25-18(14-22)12-15-5-3-7-17(21)11-15/h3-8,11,18H,9-10,12-14H2,1-2H3
• InChIKey: JIDQVTJVJOZXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]morpholine
• IUPAC传统名: 4-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]morpholine
• 别名: 4-(2,3-dimethoxybenzyl)-2-(3-fluorobenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5538135
• LogD (pH = 7.4): 3.5446062
• Log P: 3.596403
• 摩尔折射率: 95.8558 cm^3
• 极化性: 37.071228 Å^3
• 极化表面积: 30.93 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: 0
• Log P: 3.78
• LOG S: -2.81
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4