[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]({[4-(propan-2-yloxy)phenyl]methyl})amine; oxalic acid

• ChemBase编号: 213352
• 分子式: C27H45NO6
• 平均质量: 479.6493
• 单一同位素质量: 479.32468817
• SMILES: C(=O)(C(=O)O)O.C1(OCCC(C1)C(CCC(C)C)CCNCc1ccc(OC(C)C)cc1)(C)C
• Canonical SMILES: OC(=O)C(=O)O.CC(CCC(C1CCOC(C1)(C)C)CCNCc1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C25H43NO2.C2H2O4/c1-19(2)7-10-22(23-14-16-27-25(5,6)17-23)13-15-26-18-21-8-11-24(12-9-21)28-20(3)4;3-1(4)2(5)6/h8-9,11-12,19-20,22-23,26H,7,10,13-18H2,1-6H3;(H,3,4)(H,5,6)
• InChIKey: RIOTUYJXDMJXOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]({[4-(propan-2-yloxy)phenyl]methyl})amine; oxalic acid
• IUPAC传统名: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl][(4-isopropoxyphenyl)methyl]amine; oxalic acid

登记号

• PubChem SID: 164269262
• PubChem CID: 52994183

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.775314
• LogD (pH = 7.4): 3.5934849
• Log P: 5.9851727
• 摩尔折射率: 119.4663 cm^3
• 极化性: 47.524258 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Derivatives & analogs of Natural Compounds