N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 708061
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: n1(c(=O)n(nc1C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccccc1)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H23N5O4/c1-13-8-17(29-23-13)9-15-11-28-12-18(15)21-19(26)10-24-20(27)25(14(2)22-24)16-6-4-3-5-7-16/h3-8,15,18H,9-12H2,1-2H3,(H,21,26)/t15-,18+/m1/s1
• InChIKey: HUXFMXFHGYEFJK-QAPCUYQASA-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]-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.262385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6590954
• LogD (pH = 7.4): 0.6591001
• Log P: 0.6591007
• 摩尔折射率: 104.3276 cm^3
• 极化性: 39.66198 Å^3
• 极化表面积: 100.27 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: 6
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.4
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 6