N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 860870
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)oc(cc1)CSc1ncccn1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C19H20N4O4S/c1-12-7-15(27-23-12)8-13-9-25-10-16(13)22-18(24)17-4-3-14(26-17)11-28-19-20-5-2-6-21-19/h2-7,13,16H,8-11H2,1H3,(H,22,24)/t13-,16+/m1/s1
• InChIKey: MIYQMIJEGXXMDW-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.004155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.094948
• LogD (pH = 7.4): 1.0950212
• Log P: 1.0950222
• 摩尔折射率: 105.274 cm^3
• 极化性: 39.359535 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.88
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7