N-[(1S,2S)-2-hydroxycyclohexyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 627211
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(C(=O)N[C@@H]2[C@@H](O)CCCC2)oc(cc1)CSc1ncccn1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1NC(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C16H19N3O3S/c20-13-5-2-1-4-12(13)19-15(21)14-7-6-11(22-14)10-23-16-17-8-3-9-18-16/h3,6-9,12-13,20H,1-2,4-5,10H2,(H,19,21)/t12-,13-/m0/s1
• InChIKey: YEXUWKIEWPZBPV-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-hydroxycyclohexyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1S,2S)-2-hydroxycyclohexyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(1S*,2S*)-2-hydroxycyclohexyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.904349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6003885
• LogD (pH = 7.4): 1.6004564
• Log P: 1.6004573
• 摩尔折射率: 88.8622 cm^3
• 极化性: 33.7417 Å^3
• 极化表面积: 88.25 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: 1.19
• LOG S: -2.65
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5