(2S)-2-phenyl-2-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]acetamide

• ChemBase编号: 615512
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N[C@H](C(=O)N)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)N[C@@H](c1ccccc1)C(=O)N
• InChI: InChI=1S/C21H23N3O2/c1-12-9-13(2)19-17(10-12)16(14(3)23-19)11-18(25)24-20(21(22)26)15-7-5-4-6-8-15/h4-10,20,23H,11H2,1-3H3,(H2,22,26)(H,24,25)/t20-/m0/s1
• InChIKey: JVPWJTRJVIPMCX-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-phenyl-2-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]acetamide
• IUPAC传统名: (2S)-2-phenyl-2-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]acetamide
• 别名: (2S)-2-phenyl-2-{[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]amino}acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 3
• Log P: 3.09
• LOG S: -4.39
• 极化表面积: 87.98 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.577599
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.9603636
• LogD (pH = 7.4): 2.9603612
• Log P: 2.9603639
• 摩尔折射率: 102.6678 cm^3
• 极化性: 40.207146 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 5