3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one

• ChemBase编号: 688534
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: c1(nnc(o1)CCC(=O)N1C[C@@H](O[C@@H](C1)C)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H26ClN3O3/c1-14-12-25(13-15(2)27-14)19(26)9-8-18-23-24-20(28-18)21(10-3-11-21)16-4-6-17(22)7-5-16/h4-7,14-15H,3,8-13H2,1-2H3/t14-,15+
• InChIKey: YDIMPALDONSTFX-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
• 别名: (2R*,6S*)-4-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7989645
• LogD (pH = 7.4): 2.7989647
• Log P: 2.7989647
• 摩尔折射率: 118.1814 cm^3
• 极化性: 41.23948 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -5.3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5