2-(diethylamino)ethyl 3-(2-ethyl-2-methyloxan-4-yl)-3-hydroxybutanoate

• ChemBase编号: 186050
• 分子式: C18H35NO4
• 平均质量: 329.4748
• 单一同位素质量: 329.25660861
• SMILES: C(C(C1CC(OCC1)(CC)C)(O)C)C(=O)OCCN(CC)CC
• Canonical SMILES: CCN(CCOC(=O)CC(C1CCOC(C1)(C)CC)(O)C)CC
• InChI: InChI=1S/C18H35NO4/c1-6-17(4)13-15(9-11-23-17)18(5,21)14-16(20)22-12-10-19(7-2)8-3/h15,21H,6-14H2,1-5H3
• InChIKey: NJVWNHTWZNLWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)ethyl 3-(2-ethyl-2-methyloxan-4-yl)-3-hydroxybutanoate
• IUPAC传统名: 2-(diethylamino)ethyl 3-(2-ethyl-2-methyloxan-4-yl)-3-hydroxybutanoate

登记号

• PubChem SID: 164241960
• PubChem CID: 3314188

理论计算性质

• Acid pKa: 14.508712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1240267
• LogD (pH = 7.4): 0.48753285
• Log P: 2.0563781
• 摩尔折射率: 92.5136 cm^3
• 极化性: 36.759663 Å^3
• 极化表面积: 59.0 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds