[(3,4-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine; oxalic acid

• ChemBase编号: 13000
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: c1c(c(cc(c1)CNCc1cnccc1)OC)OC.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc(CNCc2cccnc2)ccc1OC
• InChI: InChI=1S/C15H18N2O2.C2H2O4/c1-18-14-6-5-12(8-15(14)19-2)9-17-11-13-4-3-7-16-10-13;3-1(4)2(5)6/h3-8,10,17H,9,11H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: ABWJIBOQHNIRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine; oxalic acid
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine; oxalic acid
• 别名: (3,4-Dimethoxy-benzyl)-pyridin-3-ylmethyl-amine oxalate

登记号

• MDL号: MFCD06800589
• PubChem SID: 160976307
• PubChem CID: 17052995

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0583636
• LogD (pH = 7.4): 0.62682563
• Log P: 1.7230529
• 摩尔折射率: 74.6881 cm^3
• 极化性: 29.265804 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7
• 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