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

• ChemBase编号: 194477
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)Nc1c(cc(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C21H23N3O5/c1-27-14-8-9-17(19(11-14)28-2)23-21(26)24-18(20(25)29-3)10-13-12-22-16-7-5-4-6-15(13)16/h4-9,11-12,18,22H,10H2,1-3H3,(H2,23,24,26)/t18-/m0/s1
• InChIKey: BKTMCDIBYBUMLR-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250387
• PubChem CID: 1748016

理论计算性质

• Acid pKa: 12.256755
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.733474
• LogD (pH = 7.4): 2.7334683
• Log P: 2.7334743
• 摩尔折射率: 108.4739 cm^3
• 极化性: 42.465435 Å^3
• 极化表面积: 101.68 Å^2
• 可自由旋转的化学键: 8
• 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