methyl 4,5-dimethoxy-2-{2-[4-(2-methylpropyl)phenyl]propanamido}benzoate

• ChemBase编号: 182363
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: c1(c(NC(=O)C(c2ccc(cc2)CC(C)C)C)cc(c(c1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)C(c1ccc(cc1)CC(C)C)C)OC
• InChI: InChI=1S/C23H29NO5/c1-14(2)11-16-7-9-17(10-8-16)15(3)22(25)24-19-13-21(28-5)20(27-4)12-18(19)23(26)29-6/h7-10,12-15H,11H2,1-6H3,(H,24,25)
• InChIKey: ALBCOBISQRFVPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,5-dimethoxy-2-{2-[4-(2-methylpropyl)phenyl]propanamido}benzoate
• IUPAC传统名: methyl 4,5-dimethoxy-2-{2-[4-(2-methylpropyl)phenyl]propanamido}benzoate

登记号

• PubChem SID: 164238273
• PubChem CID: 2827389

理论计算性质

• Acid pKa: 12.195674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.6159945
• LogD (pH = 7.4): 5.615988
• Log P: 5.6159945
• 摩尔折射率: 113.9609 cm^3
• 极化性: 43.388603 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds