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

• ChemBase编号: 607261
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n1cnn(c1)CCCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCCn1cncn1
• InChI: InChI=1S/C15H21N5O3/c1-11-5-13(23-19-11)6-12-7-22-8-14(12)18-15(21)3-2-4-20-10-16-9-17-20/h5,9-10,12,14H,2-4,6-8H2,1H3,(H,18,21)/t12-,14+/m1/s1
• InChIKey: FEAYNCNWUYPVAE-OCCSQVGLSA-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]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.63546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6463418
• LogD (pH = 7.4): -0.64609444
• Log P: -0.6460913
• 摩尔折射率: 95.1809 cm^3
• 极化性: 31.437737 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.64
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7