4-({[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]amino}methyl)-N,N-dimethylaniline; oxalic acid

• ChemBase编号: 211896
• 分子式: C26H44N2O5
• 平均质量: 464.63796
• 单一同位素质量: 464.32502252
• SMILES: C(=O)(C(=O)O)O.C1(OCCC(C1)C(CCC(C)C)CCNCc1ccc(N(C)C)cc1)(C)C
• Canonical SMILES: OC(=O)C(=O)O.CC(CCC(C1CCOC(C1)(C)C)CCNCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C24H42N2O.C2H2O4/c1-19(2)7-10-21(22-14-16-27-24(3,4)17-22)13-15-25-18-20-8-11-23(12-9-20)26(5)6;3-1(4)2(5)6/h8-9,11-12,19,21-22,25H,7,10,13-18H2,1-6H3;(H,3,4)(H,5,6)
• InChIKey: PJYALVLHNBRFAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]amino}methyl)-N,N-dimethylaniline; oxalic acid
• IUPAC传统名: 4-({[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]amino}methyl)-N,N-dimethylaniline; oxalic acid

登记号

• PubChem SID: 164267806
• PubChem CID: 52994139

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2156982
• LogD (pH = 7.4): 2.920946
• Log P: 5.4775047
• 摩尔折射率: 118.2643 cm^3
• 极化性: 46.15784 Å^3
• 极化表面积: 24.5 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: (COOH)2
• 分类: Derivatives & analogs of Natural Compounds