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

• ChemBase编号: 758367
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1nc2c([nH]1)ccc(C(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)c2
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C16H17N5O3/c1-9-4-12(24-20-9)5-11-7-23-8-15(11)17-16(22)10-2-3-13-14(6-10)19-21-18-13/h2-4,6,11,15H,5,7-8H2,1H3,(H,17,22)(H,18,19,21)/t11-,15+/m1/s1
• InChIKey: CNXKZCJKNJSGJI-ABAIWWIYSA-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]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.214542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5937071
• LogD (pH = 7.4): 0.5342235
• Log P: 0.59453034
• 摩尔折射率: 86.8207 cm^3
• 极化性: 33.151985 Å^3
• 极化表面积: 105.93 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: 2
• Log P: 0.63
• LOG S: -2.12
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 4