(2S)-1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 375552
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: c1(C(=O)N2[C@H](C(=O)N)CCC2)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C17H19N3O4S/c1-25-15-7-3-2-6-14(15)23-10-11-9-12(19-24-11)17(22)20-8-4-5-13(20)16(18)21/h2-3,6-7,9,13H,4-5,8,10H2,1H3,(H2,18,21)/t13-/m0/s1
• InChIKey: TXDRTNYBNBLTDQ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidine-2-carboxamide
• 别名: 1-[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.709074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4254485
• LogD (pH = 7.4): 1.4254485
• Log P: 1.4254485
• 摩尔折射率: 94.9051 cm^3
• 极化性: 35.91179 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -3.2
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5