N-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethyl-1H-pyrazol-4-yl)oxan-4-yl]benzamide

• ChemBase编号: 722224
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(n(nc1)C)C)[C@H]1O[C@H](C[C@@H](NC(=O)c2ccccc2)C1)C(C)(C)C
• Canonical SMILES: O=C(c1ccccc1)N[C@H]1C[C@H](O[C@H](C1)C(C)(C)C)c1cnn(c1C)C
• InChI: InChI=1S/C21H29N3O2/c1-14-17(13-22-24(14)5)18-11-16(12-19(26-18)21(2,3)4)23-20(25)15-9-7-6-8-10-15/h6-10,13,16,18-19H,11-12H2,1-5H3,(H,23,25)/t16-,18-,19+/m0/s1
• InChIKey: IGRGBGFAEKQHJV-YTQUADARSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethyl-1H-pyrazol-4-yl)oxan-4-yl]benzamide
• IUPAC传统名: N-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethylpyrazol-4-yl)oxan-4-yl]benzamide
• 别名: N-[(2R*,4R*,6S*)-2-tert-butyl-6-(1,5-dimethyl-1H-pyrazol-4-yl)tetrahydro-2H-pyran-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 15.095428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1022923
• LogD (pH = 7.4): 3.1024785
• Log P: 3.102481
• 摩尔折射率: 114.657 cm^3
• 极化性: 39.61704 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.7
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4