4-{2-[(E)-[(3,4-dimethoxyphenyl)methylidene]amino]ethyl}-2-ethyl-2-methyloxan-4-ol

• ChemBase编号: 185013
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: c1(c(ccc(c1)/C=N/CCC1(CC(OCC1)(CC)C)O)OC)OC
• Canonical SMILES: CCC1(C)OCCC(C1)(O)CC/N=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H29NO4/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/h6-7,12-13,21H,5,8-11,14H2,1-4H3/b20-13+
• InChIKey: JPFVAGVFSAETKK-DEDYPNTBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(E)-[(3,4-dimethoxyphenyl)methylidene]amino]ethyl}-2-ethyl-2-methyloxan-4-ol
• IUPAC传统名: 4-{2-[(E)-[(3,4-dimethoxyphenyl)methylidene]amino]ethyl}-2-ethyl-2-methyloxan-4-ol

登记号

• PubChem SID: 164240923
• PubChem CID: 3775540

理论计算性质

• Acid pKa: 14.553847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5751936
• LogD (pH = 7.4): 1.9364204
• Log P: 2.08123
• 摩尔折射率: 95.626 cm^3
• 极化性: 36.92318 Å^3
• 极化表面积: 60.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds