N-[(2S,4R,6R)-2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-6-phenyloxan-4-yl]acetamide

• ChemBase编号: 597952
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)c1ccccc1)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)c1ccccc1)c1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C23H25N3O2/c1-16-13-20(26-12-6-11-24-26)9-10-21(16)23-15-19(25-17(2)27)14-22(28-23)18-7-4-3-5-8-18/h3-13,19,22-23H,14-15H2,1-2H3,(H,25,27)/t19-,22-,23+/m1/s1
• InChIKey: MDGNUGCNIYTFBY-PTUXOGIPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6R)-2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-6-phenyloxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6R)-2-[2-methyl-4-(pyrazol-1-yl)phenyl]-6-phenyloxan-4-yl]acetamide
• 别名: N-{(2S*,4R*,6R*)-2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-6-phenyltetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.5795965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3222368
• LogD (pH = 7.4): 3.3222933
• Log P: 3.322294
• 摩尔折射率: 109.8066 cm^3
• 极化性: 42.82742 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: 2.17
• LOG S: -3.79
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4