(2S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide

• ChemBase编号: 726601
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(noc1C)CN(C(=O)[C@H](Cc1c[nH]c2c1cccc2)N)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C)C)[C@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C16H19N5O2/c1-10-19-15(20-23-10)9-21(2)16(22)13(17)7-11-8-18-14-6-4-3-5-12(11)14/h3-6,8,13,18H,7,9,17H2,1-2H3/t13-/m0/s1
• InChIKey: UYMIEWIFWIBXHS-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.146156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2821909
• LogD (pH = 7.4): 0.44340363
• Log P: 1.101638
• 摩尔折射率: 86.9985 cm^3
• 极化性: 33.932205 Å^3
• 极化表面积: 101.04 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: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.05
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 5