(4R)-N,3-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1,3-thiazolidine-4-carboxamide

• ChemBase编号: 671962
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: C(=O)([C@H]1N(CSC1)C)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)[C@@H]1CSCN1C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C15H18N4O2S/c1-18(15(20)14-9-22-10-19(14)2)8-12-7-13(17-21-12)11-3-5-16-6-4-11/h3-7,14H,8-10H2,1-2H3/t14-/m0/s1
• InChIKey: FTAKUEFKLRFRMH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N,3-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1,3-thiazolidine-4-carboxamide
• IUPAC传统名: (4R)-N,3-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1,3-thiazolidine-4-carboxamide
• 别名: (4R)-N,3-dimethyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]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): 0.537293
• LogD (pH = 7.4): 0.61014074
• Log P: 0.6111428
• 摩尔折射率: 86.2738 cm^3
• 极化性: 34.327442 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.36
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4