methyl (2S)-2-({[(3,4-dimethoxyphenyl)methyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 190795
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)NCc1cc(c(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H25N3O5/c1-28-19-9-8-14(10-20(19)29-2)12-24-22(27)25-18(21(26)30-3)11-15-13-23-17-7-5-4-6-16(15)17/h4-10,13,18,23H,11-12H2,1-3H3,(H2,24,25,27)/t18-/m0/s1
• InChIKey: JNABOFLGMOKHRB-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({[(3,4-dimethoxyphenyl)methyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: methyl (2S)-2-({[(3,4-dimethoxyphenyl)methyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164246705
• PubChem CID: 1755579

理论计算性质

• Acid pKa: 14.441118
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.440379
• LogD (pH = 7.4): 2.440379
• Log P: 2.440379
• 摩尔折射率: 111.5281 cm^3
• 极化性: 44.31486 Å^3
• 极化表面积: 101.68 Å^2
• 可自由旋转的化学键: 9
• 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