methyl (2R)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-3-phenylpropanoate

• ChemBase编号: 194714
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: C(=O)(N[C@@H](C(=O)OC)Cc1ccccc1)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H26N2O5/c1-26-18-10-9-16(14-19(18)27-2)11-12-22-21(25)23-17(20(24)28-3)13-15-7-5-4-6-8-15/h4-10,14,17H,11-13H2,1-3H3,(H2,22,23,25)/t17-/m1/s1
• InChIKey: QANTZTGEZPBHOX-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-3-phenylpropanoate
• IUPAC传统名: methyl (2R)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-3-phenylpropanoate

登记号

• PubChem SID: 164250624
• PubChem CID: 1748444

理论计算性质

• Acid pKa: 14.390116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.630278
• LogD (pH = 7.4): 2.630278
• Log P: 2.630278
• 摩尔折射率: 105.1966 cm^3
• 极化性: 40.971436 Å^3
• 极化表面积: 85.89 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