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

• ChemBase编号: 858615
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: [C@@H]1(N(CSC1)C)C(=O)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)[C@@H]1CSCN1C
• InChI: InChI=1S/C12H19N3O2S/c1-3-4-9-5-10(17-14-9)6-13-12(16)11-7-18-8-15(11)2/h5,11H,3-4,6-8H2,1-2H3,(H,13,16)/t11-/m0/s1
• InChIKey: ZFBVZLMRDYGERO-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.898871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8010497
• LogD (pH = 7.4): 0.8479056
• Log P: 0.84853816
• 摩尔折射率: 72.5892 cm^3
• 极化性: 27.90242 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 0.47
• LOG S: -1.57
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5