N-[(2S,4R,6S)-2-(3-methyl-1H-pyrazol-5-yl)-6-(2-methylpropyl)oxan-4-yl]benzamide

• ChemBase编号: 348465
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1([nH]nc(c1)C)[C@H]1O[C@H](C[C@@H](NC(=O)c2ccccc2)C1)CC(C)C
• Canonical SMILES: CC(C[C@H]1C[C@@H](NC(=O)c2ccccc2)C[C@H](O1)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)9-17-11-16(21-20(24)15-7-5-4-6-8-15)12-19(25-17)18-10-14(3)22-23-18/h4-8,10,13,16-17,19H,9,11-12H2,1-3H3,(H,21,24)(H,22,23)/t16-,17+,19+/m1/s1
• InChIKey: OSSAOBDTIZDIOB-AOIWGVFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-(3-methyl-1H-pyrazol-5-yl)-6-(2-methylpropyl)oxan-4-yl]benzamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(5-methyl-2H-pyrazol-3-yl)-6-(2-methylpropyl)oxan-4-yl]benzamide
• 别名: N-[(2S*,4R*,6S*)-2-isobutyl-6-(3-methyl-1H-pyrazol-5-yl)tetrahydro-2H-pyran-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.207878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8181908
• LogD (pH = 7.4): 2.8192158
• Log P: 2.819229
• 摩尔折射率: 99.0402 cm^3
• 极化性: 37.855804 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.73
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5