N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 836091
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H23N5O3/c1-11-7-13(25-21-11)8-12-9-24-10-14(12)18-17(23)16-20-19-15-5-3-2-4-6-22(15)16/h7,12,14H,2-6,8-10H2,1H3,(H,18,23)/t12-,14+/m1/s1
• InChIKey: ZLNZLJLEIOSVJI-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]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.885415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.027921546
• LogD (pH = 7.4): 0.027996032
• Log P: 0.027998257
• 摩尔折射率: 92.9035 cm^3
• 极化性: 34.045593 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.28
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 4