bis((furan-2-ylmethyl)[(5-methoxy-1H-indol-3-yl)methyl]amine); oxalic acid

• ChemBase编号: 119918
• 分子式: C32H34N4O8
• 平均质量: 602.63436
• 单一同位素质量: 602.23766407
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)CNCc1occc1.c1(c2c([nH]c1)ccc(c2)OC)CNCc1occc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1ccc2c(c1)c(CNCc1ccco1)c[nH]2.COc1ccc2c(c1)c(CNCc1ccco1)c[nH]2
• InChI: InChI=1S/2C15H16N2O2.C2H2O4/c2*1-18-12-4-5-15-14(7-12)11(9-17-15)8-16-10-13-3-2-6-19-13;3-1(4)2(5)6/h2*2-7,9,16-17H,8,10H2,1H3;(H,3,4)(H,5,6)
• InChIKey: FGKGBOQZBFZPKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis((furan-2-ylmethyl)[(5-methoxy-1H-indol-3-yl)methyl]amine); oxalic acid
• IUPAC传统名: bis((furan-2-ylmethyl)[(5-methoxy-1H-indol-3-yl)methyl]amine); oxalic acid
• 别名: 1-(furan-2-yl)-N-((5-methoxy-1H-indol-3-yl)methyl)methanamine hemioxalate

登记号

• PubChem SID: 162108154
• PubChem CID: 51051802

理论计算性质

• Acid pKa: 16.304388
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.19767237
• LogD (pH = 7.4): 1.5361967
• Log P: 2.257405
• 摩尔折射率: 73.8592 cm^3
• 极化性: 29.727737 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 0,5 (COOH)2
• 分类: Derivatives & analogs of Natural Compounds