(4R)-N,3-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-thiazolidine-4-carboxamide

• ChemBase编号: 500073
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: C(=O)([C@H]1N(CSC1)C)N(Cc1nc(on1)CCC)C
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)[C@@H]1CSCN1C)C
• InChI: InChI=1S/C12H20N4O2S/c1-4-5-11-13-10(14-18-11)6-15(2)12(17)9-7-19-8-16(9)3/h9H,4-8H2,1-3H3/t9-/m0/s1
• InChIKey: JRPYFACLTSTFAN-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N,3-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-thiazolidine-4-carboxamide
• IUPAC传统名: (4R)-N,3-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-thiazolidine-4-carboxamide
• 别名: (4R)-N,3-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-thiazolidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.195227
• LogD (pH = 7.4): 1.2780217
• Log P: 1.2791862
• 摩尔折射率: 76.1424 cm^3
• 极化性: 28.89496 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 0.47
• LOG S: -1.68
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5