methyl[2-(pyridin-2-yl)ethyl][(3,4,5-trimethoxyphenyl)methyl]amine; oxalic acid

• ChemBase编号: 196471
• 分子式: C20H26N2O7
• 平均质量: 406.42964
• 单一同位素质量: 406.17400118
• SMILES: c1(c(cc(cc1OC)CN(CCc1ncccc1)C)OC)OC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc(CN(CCc2ccccn2)C)cc(c1OC)OC
• InChI: InChI=1S/C18H24N2O3.C2H2O4/c1-20(10-8-15-7-5-6-9-19-15)13-14-11-16(21-2)18(23-4)17(12-14)22-3;3-1(4)2(5)6/h5-7,9,11-12H,8,10,13H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: BQZSUSGTFBDQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(pyridin-2-yl)ethyl][(3,4,5-trimethoxyphenyl)methyl]amine; oxalic acid
• IUPAC传统名: methyl[2-(pyridin-2-yl)ethyl][(3,4,5-trimethoxyphenyl)methyl]amine; oxalic acid

登记号

• PubChem SID: 164252381
• PubChem CID: 3239286

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.60996544
• LogD (pH = 7.4): 1.1493514
• Log P: 2.2669141
• 摩尔折射率: 90.6232 cm^3
• 极化性: 35.39082 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

产品相关信息

• 成盐信息: (COOH)2
• 分类: Derivatives & analogs of Natural Compounds