[(2,3-dimethoxyphenyl)methyl][(2-fluoro-5-methoxyphenyl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 17972
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: c1(CN(Cc2c(c(OC)ccc2)OC)Cc2ncccc2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1cccc(c1OC)OC)Cc1ccccn1)F
• InChI: InChI=1S/C23H25FN2O3/c1-27-20-10-11-21(24)18(13-20)15-26(16-19-8-4-5-12-25-19)14-17-7-6-9-22(28-2)23(17)29-3/h4-13H,14-16H2,1-3H3
• InChIKey: ZAYNPSNTFHYDFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethoxyphenyl)methyl][(2-fluoro-5-methoxyphenyl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: [(2,3-dimethoxyphenyl)methyl][(2-fluoro-5-methoxyphenyl)methyl](pyridin-2-ylmethyl)amine
• 别名: (2,3-Dimethoxy-benzyl)-(2-fluoro-5-methoxy-benzyl)-pyridin-2-ylmethyl-amine

登记号

• MDL号: MFCD08146639
• PubChem SID: 160981279
• PubChem CID: 26188845

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7040439
• LogD (pH = 7.4): 3.894023
• Log P: 3.8970764
• 摩尔折射率: 110.7528 cm^3
• 极化性: 42.863895 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false