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

• ChemBase编号: 846154
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)[nH]nnc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1[nH]nnc1
• InChI: InChI=1S/C12H15N5O3/c1-7-2-9(20-16-7)3-8-5-19-6-11(8)14-12(18)10-4-13-17-15-10/h2,4,8,11H,3,5-6H2,1H3,(H,14,18)(H,13,15,17)/t8-,11+/m1/s1
• InChIKey: CLIDKCQJHNEGDW-KCJUWKMLSA-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-triazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1560235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9745053
• LogD (pH = 7.4): -2.0032957
• Log P: -0.89019674
• 摩尔折射率: 70.7425 cm^3
• 极化性: 25.780214 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: -0.92
• LOG S: -1.75
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 4