N-[2-(dimethylamino)ethyl]-3-(2,2-dimethyloxan-4-yl)-6-methylheptanamide; oxalic acid

• ChemBase编号: 211315
• 分子式: C21H40N2O6
• 平均质量: 416.5521
• 单一同位素质量: 416.28863701
• SMILES: C(=O)(C(=O)O)O.C(=O)(CC(C1CC(OCC1)(C)C)CCC(C)C)NCCN(C)C
• Canonical SMILES: OC(=O)C(=O)O.CC(CCC(C1CCOC(C1)(C)C)CC(=O)NCCN(C)C)C
• InChI: InChI=1S/C19H38N2O2.C2H2O4/c1-15(2)7-8-16(13-18(22)20-10-11-21(5)6)17-9-12-23-19(3,4)14-17;3-1(4)2(5)6/h15-17H,7-14H2,1-6H3,(H,20,22);(H,3,4)(H,5,6)
• InChIKey: WTIRKNBORAQSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-(2,2-dimethyloxan-4-yl)-6-methylheptanamide; oxalic acid
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-(2,2-dimethyloxan-4-yl)-6-methylheptanamide; oxalic acid

登记号

• PubChem SID: 164267225
• PubChem CID: 52994124

理论计算性质

• Acid pKa: 16.3548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.017046602
• LogD (pH = 7.4): 1.731449
• Log P: 2.871104
• 摩尔折射率: 97.2657 cm^3
• 极化性: 38.42477 Å^3
• 极化表面积: 41.57 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