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

• ChemBase编号: 123244
• 分子式: C34H36N6O6
• 平均质量: 624.68624
• 单一同位素质量: 624.2696329
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)CNCc1cnccc1.c1(c2c([nH]c1)ccc(c2)OC)CNCc1cnccc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1ccc2c(c1)c(CNCc1cccnc1)c[nH]2.COc1ccc2c(c1)c(CNCc1cccnc1)c[nH]2
• InChI: InChI=1S/2C16H17N3O.C2H2O4/c2*1-20-14-4-5-16-15(7-14)13(11-19-16)10-18-9-12-3-2-6-17-8-12;3-1(4)2(5)6/h2*2-8,11,18-19H,9-10H2,1H3;(H,3,4)(H,5,6)
• InChIKey: JJXXKBZNPQCDPG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217597
• PubChem CID: 51051881

理论计算性质

• Acid pKa: 16.304403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.014029
• LogD (pH = 7.4): 0.52101684
• Log P: 1.9794861
• 摩尔折射率: 79.3114 cm^3
• 极化性: 31.999283 Å^3
• 极化表面积: 49.94 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