N-[3-(dimethylamino)propyl]-2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]acetamide; oxalic acid

• ChemBase编号: 211426
• 分子式: C24H38N2O6
• 平均质量: 450.56832
• 单一同位素质量: 450.27298695
• SMILES: C1(CC(OCC1)C(C)C)(CC(=O)NCCCN(C)C)c1ccc(cc1)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CN(CCCNC(=O)CC1(CCOC(C1)C(C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H36N2O2.C2H2O4/c1-17(2)20-15-22(11-14-26-20,19-9-7-18(3)8-10-19)16-21(25)23-12-6-13-24(4)5;3-1(4)2(5)6/h7-10,17,20H,6,11-16H2,1-5H3,(H,23,25);(H,3,4)(H,5,6)
• InChIKey: QMNQNYFNNNHPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]acetamide; oxalic acid
• IUPAC传统名: N-[3-(dimethylamino)propyl]-2-[2-isopropyl-4-(4-methylphenyl)oxan-4-yl]acetamide; oxalic acid

登记号

• PubChem SID: 164267336
• PubChem CID: 52994126

理论计算性质

• Acid pKa: 16.255249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19091356
• LogD (pH = 7.4): 1.2402884
• Log P: 3.132942
• 摩尔折射率: 108.5986 cm^3
• 极化性: 42.425297 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 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