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

• ChemBase编号: 565838
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: n1(nnnc1)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)n1cnnn1
• InChI: InChI=1S/C17H18N6O3/c1-11-6-15(26-20-11)7-13-8-25-9-16(13)19-17(24)12-2-4-14(5-3-12)23-10-18-21-22-23/h2-6,10,13,16H,7-9H2,1H3,(H,19,24)/t13-,16+/m1/s1
• InChIKey: URMPZFNWACXUKC-CJNGLKHVSA-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-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.265159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.30391264
• LogD (pH = 7.4): 0.3039182
• Log P: 0.3039183
• 摩尔折射率: 95.7555 cm^3
• 极化性: 35.07411 Å^3
• 极化表面积: 107.96 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: 7
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.04
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 5