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

• ChemBase编号: 213263
• 分子式: C22H42N2O6
• 平均质量: 430.57868
• 单一同位素质量: 430.30428707
• SMILES: C(=O)(C(=O)O)O.C(=O)(CC(C1CC(OCC1)(C)C)CCC(C)C)NCCCN(C)C
• Canonical SMILES: OC(=O)C(=O)O.CC(CCC(C1CCOC(C1)(C)C)CC(=O)NCCCN(C)C)C
• InChI: InChI=1S/C20H40N2O2.C2H2O4/c1-16(2)8-9-17(18-10-13-24-20(3,4)15-18)14-19(23)21-11-7-12-22(5)6;3-1(4)2(5)6/h16-18H,7-15H2,1-6H3,(H,21,23);(H,3,4)(H,5,6)
• InChIKey: KMLFLUVIRUYOTH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269173
• PubChem CID: 52994181

理论计算性质

• Acid pKa: 16.419895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39279675
• LogD (pH = 7.4): 1.0384102
• Log P: 2.931064
• 摩尔折射率: 102.1311 cm^3
• 极化性: 40.268425 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 11
• 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