2,6-dimethoxy-4-methylphenyl 2-[bis(2-methoxyethyl)amino]butanoate

• ChemBase编号: 128735
• 分子式: C19H31NO6
• 平均质量: 369.45254
• 单一同位素质量: 369.21513772
• SMILES: COc1cc(C)cc(OC)c1OC(=O)C(CC)N(CCOC)CCOC
• Canonical SMILES: COCCN(C(C(=O)Oc1c(OC)cc(cc1OC)C)CC)CCOC
• InChI: InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3
• InChIKey: GKRFHHRXDUACIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-4-methylphenyl 2-[bis(2-methoxyethyl)amino]butanoate
• IUPAC传统名: 2,6-dimethoxy-4-methylphenyl 2-[bis(2-methoxyethyl)amino]butanoate
• 别名: Org 25435

登记号

• PubChem SID: 162223041
• PubChem CID: 9885653; 11036024
• 维基百科标题: Org_25435

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8276565
• LogD (pH = 7.4): 2.6361742
• Log P: 2.6674197
• 摩尔折射率: 99.6919 cm^3
• 极化性: 39.227615 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true