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

• ChemBase编号: 775483
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(sc(c(c1)C)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1sc(c(c1)C)C
• InChI: InChI=1S/C16H20N2O3S/c1-9-4-15(22-11(9)3)16(19)17-14-8-20-7-12(14)6-13-5-10(2)18-21-13/h4-5,12,14H,6-8H2,1-3H3,(H,17,19)/t12-,14+/m1/s1
• InChIKey: CFVZSSVARUKSRH-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.818779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3386521
• LogD (pH = 7.4): 2.3386574
• Log P: 2.3386576
• 摩尔折射率: 85.808 cm^3
• 极化性: 31.928928 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.1
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4