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

• ChemBase编号: 396074
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(cnnc1)c1ccc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C18H19N5O3/c1-12-6-16(26-22-12)7-14-8-25-9-17(14)21-18(24)13-2-4-15(5-3-13)23-10-19-20-11-23/h2-6,10-11,14,17H,7-9H2,1H3,(H,21,24)/t14-,17+/m1/s1
• InChIKey: RVXULRFLQSXEBY-PBHICJAKSA-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-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.494171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06906534
• LogD (pH = 7.4): 0.06920501
• Log P: 0.0692068
• 摩尔折射率: 106.9852 cm^3
• 极化性: 35.91459 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.23
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5