4-(2-{[(3,4-dimethoxyphenyl)methyl]amino}ethyl)-2-ethyl-2-methyloxan-4-ol; oxalic acid

• ChemBase编号: 183847
• 分子式: C21H33NO8
• 平均质量: 427.48862
• 单一同位素质量: 427.22061702
• SMILES: C(=O)(C(=O)O)O.c1(c(ccc(c1)CNCCC1(CC(OCC1)(CC)C)O)OC)OC
• Canonical SMILES: OC(=O)C(=O)O.CCC1(C)OCCC(C1)(O)CCNCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H31NO4.C2H2O4/c1-5-18(2)14-19(21,9-11-24-18)8-10-20-13-15-6-7-16(22-3)17(12-15)23-4;3-1(4)2(5)6/h6-7,12,20-21H,5,8-11,13-14H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: RUTLNNXIBOVDAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[(3,4-dimethoxyphenyl)methyl]amino}ethyl)-2-ethyl-2-methyloxan-4-ol; oxalic acid
• IUPAC传统名: 4-(2-{[(3,4-dimethoxyphenyl)methyl]amino}ethyl)-2-ethyl-2-methyloxan-4-ol; oxalic acid

登记号

• PubChem SID: 164239757
• PubChem CID: 21230573

理论计算性质

• LogD (pH = 5.5): -1.4361999
• LogD (pH = 7.4): -0.15723655
• Log P: 1.6907388
• 摩尔折射率: 95.3362 cm^3
• 极化性: 37.727028 Å^3
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.573888
• 质子受体: 5
• 质子供体: 2

分子性质

产品相关信息

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