(2S)-2-amino-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-indol-3-yl)propanamide

• ChemBase编号: 763235
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c(onc1C)C)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
• Canonical SMILES: N[C@H](C(=O)NCc1c(C)noc1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H20N4O2/c1-10-14(11(2)23-21-10)9-20-17(22)15(18)7-12-8-19-16-6-4-3-5-13(12)16/h3-6,8,15,19H,7,9,18H2,1-2H3,(H,20,22)/t15-/m0/s1
• InChIKey: UEIZFQOAEVZKOC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-indol-3-yl)propanamide
• IUPAC传统名: (2S)-2-amino-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1H-indol-3-yl)propanamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-L-tryptophanamide

理论计算性质

JChem

• Acid pKa: 14.932265
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3445704
• LogD (pH = 7.4): 0.34991485
• Log P: 1.0130605
• 摩尔折射率: 88.7175 cm^3
• 极化性: 34.72613 Å^3
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.22
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 5