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

• ChemBase编号: 212958
• 分子式: C24H46N2O6
• 平均质量: 458.63184
• 单一同位素质量: 458.3355872
• SMILES: C(=O)(C(=O)O)O.C(=O)(CC(C1CC(OCC1)(C)C)CCC(C)C)NCCCN(CC)CC
• Canonical SMILES: OC(=O)C(=O)O.CCN(CCCNC(=O)CC(C1CCOC(C1)(C)C)CCC(C)C)CC
• InChI: InChI=1S/C22H44N2O2.C2H2O4/c1-7-24(8-2)14-9-13-23-21(25)16-19(11-10-18(3)4)20-12-15-26-22(5,6)17-20;3-1(4)2(5)6/h18-20H,7-17H2,1-6H3,(H,23,25);(H,3,4)(H,5,6)
• InChIKey: MJCSRNZAOCMJCG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268868
• PubChem CID: 52994177

理论计算性质

• Acid pKa: 16.451088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20225523
• LogD (pH = 7.4): 1.2406232
• Log P: 3.6446798
• 摩尔折射率: 111.6283 cm^3
• 极化性: 43.956528 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 13
• 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