[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl](furan-2-ylmethyl)amine; oxalic acid

• ChemBase编号: 211538
• 分子式: C22H37NO6
• 平均质量: 411.53228
• 单一同位素质量: 411.26208791
• SMILES: C(=O)(C(=O)O)O.c1(occc1)CNCCC(C1CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: OC(=O)C(=O)O.CC(CCC(C1CCOC(C1)(C)C)CCNCc1ccco1)C
• InChI: InChI=1S/C20H35NO2.C2H2O4/c1-16(2)7-8-17(18-10-13-23-20(3,4)14-18)9-11-21-15-19-6-5-12-22-19;3-1(4)2(5)6/h5-6,12,16-18,21H,7-11,13-15H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: GBCJQLCAMTYNMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl](furan-2-ylmethyl)amine; oxalic acid
• IUPAC传统名: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl](furan-2-ylmethyl)amine; oxalic acid

登记号

• PubChem SID: 164267448
• PubChem CID: 52994129

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5103787
• LogD (pH = 7.4): 3.1141548
• Log P: 4.4297075
• 摩尔折射率: 96.2266 cm^3
• 极化性: 38.15513 Å^3
• 极化表面积: 34.4 Å^2
• 可自由旋转的化学键: 10
• 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