N-[(2R,4R,6S)-2-(4-fluoro-3-methoxyphenyl)-6-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]oxan-4-yl]acetamide

• ChemBase编号: 434863
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1([C@H]2O[C@@H](c3cc(c(cc3)F)OC)C[C@H](C2)NC(=O)C)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1ccc(c(c1)OC)F)C
• InChI: InChI=1S/C21H26FN3O3/c1-5-8-25-12-17(13(2)24-25)20-11-16(23-14(3)26)10-19(28-20)15-6-7-18(22)21(9-15)27-4/h5-7,9,12,16,19-20H,1,8,10-11H2,2-4H3,(H,23,26)/t16-,19-,20+/m1/s1
• InChIKey: CVQSCCABABSIIV-AHRSYUTCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-(4-fluoro-3-methoxyphenyl)-6-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-(4-fluoro-3-methoxyphenyl)-6-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6R*)-2-(1-allyl-3-methyl-1H-pyrazol-4-yl)-6-(4-fluoro-3-methoxyphenyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.780607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9980843
• LogD (pH = 7.4): 1.9985589
• Log P: 1.998565
• 摩尔折射率: 115.7409 cm^3
• 极化性: 40.03131 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: 0.78
• LOG S: -2.69
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6