N-[(2S,4R,6S)-2-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase编号: 329208
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC(C)C)c(n2nccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C)n1cccn1
• InChI: InChI=1S/C21H29N3O3/c1-14(2)10-18-11-16(23-15(3)25)12-21(27-18)19-13-17(26-4)6-7-20(19)24-9-5-8-22-24/h5-9,13-14,16,18,21H,10-12H2,1-4H3,(H,23,25)/t16-,18+,21+/m1/s1
• InChIKey: BYAKJRHRQCCYEV-MMOPVJDHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-6-(2-methylpropyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-[5-methoxy-2-(pyrazol-1-yl)phenyl]-6-(2-methylpropyl)oxan-4-yl]acetamide
• 别名: N-{(2S*,4R*,6S*)-2-isobutyl-6-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]tetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.569019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5375896
• LogD (pH = 7.4): 2.5376458
• Log P: 2.5376465
• 摩尔折射率: 105.0382 cm^3
• 极化性: 41.34291 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.95
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6