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

• ChemBase编号: 212231
• 分子式: C24H38N2O7
• 平均质量: 466.56772
• 单一同位素质量: 466.26790157
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)C(C)C)CC(=O)NCCCN(C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1ccccc1C1(CCOC(C1)C(C)C)CC(=O)NCCCN(C)C
• InChI: InChI=1S/C22H36N2O3.C2H2O4/c1-17(2)20-15-22(11-14-27-20,18-9-6-7-10-19(18)26-5)16-21(25)23-12-8-13-24(3)4;3-1(4)2(5)6/h6-7,9-10,17,20H,8,11-16H2,1-5H3,(H,23,25);(H,3,4)(H,5,6)
• InChIKey: KZHYDQOWBZVMHF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268141
• PubChem CID: 52994149

理论计算性质

• Acid pKa: 15.999822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8620062
• LogD (pH = 7.4): 0.56919575
• Log P: 2.4618495
• 摩尔折射率: 110.0206 cm^3
• 极化性: 43.16678 Å^3
• 极化表面积: 50.8 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