[(2-fluorophenyl)methyl][(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](2-methoxyethyl)amine

• ChemBase编号: 741728
• 分子式: C19H22FNO4
• 平均质量: 347.3806832
• 单一同位素质量: 347.15328641
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1cc2OCOc2cc1OC
• InChI: InChI=1S/C19H22FNO4/c1-22-8-7-21(11-14-5-3-4-6-16(14)20)12-15-9-18-19(25-13-24-18)10-17(15)23-2/h3-6,9-10H,7-8,11-13H2,1-2H3
• InChIKey: INJMIWMNBUDQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl][(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: [(2-fluorophenyl)methyl][(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](2-methoxyethyl)amine
• 别名: (2-fluorobenzyl)[(6-methoxy-1,3-benzodioxol-5-yl)methyl](2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1804976
• LogD (pH = 7.4): 3.1513567
• Log P: 3.2004044
• 摩尔折射率: 92.7033 cm^3
• 极化性: 35.998287 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.71
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 8