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

• ChemBase编号: 582510
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H20N2O4S/c1-10-5-13(22-18-10)6-11-7-20-8-14(11)17-16(19)15-4-3-12(21-15)9-23-2/h3-5,11,14H,6-9H2,1-2H3,(H,17,19)/t11-,14+/m1/s1
• InChIKey: UGVWJSVEKFXRKZ-RISCZKNCSA-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-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0054865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9618578
• LogD (pH = 7.4): 0.9618629
• Log P: 0.9618631
• 摩尔折射率: 88.7385 cm^3
• 极化性: 33.364124 Å^3
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.23
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 6