methyl 4,5-dimethoxy-2-({[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}amino)benzoate

• ChemBase编号: 208345
• 分子式: C21H24N2O7
• 平均质量: 416.42446
• 单一同位素质量: 416.15835112
• SMILES: c1(c(NC(=O)N[C@H](C(=O)OC)Cc2ccccc2)cc(c(c1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cc(OC)c(cc1C(=O)OC)OC
• InChI: InChI=1S/C21H24N2O7/c1-27-17-11-14(19(24)29-3)15(12-18(17)28-2)22-21(26)23-16(20(25)30-4)10-13-8-6-5-7-9-13/h5-9,11-12,16H,10H2,1-4H3,(H2,22,23,26)/t16-/m0/s1
• InChIKey: IFHNXCJJQQLXTE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,5-dimethoxy-2-({[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 4,5-dimethoxy-2-({[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}amino)benzoate

登记号

• PubChem SID: 164264255
• PubChem CID: 1783570

理论计算性质

• Acid pKa: 11.882194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.288189
• LogD (pH = 7.4): 3.2881756
• Log P: 3.2881892
• 摩尔折射率: 109.4127 cm^3
• 极化性: 41.76082 Å^3
• 极化表面积: 112.19 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

• 分类: Derivatives & analogs of Natural Compounds