(3S)-1-ethyl-3-methyl-4-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazin-2-one

• ChemBase编号: 459198
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@H](C(=O)N(CC1)CC)C)C(=O)CCc1nnc(o1)Cc1cc(ccc1)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H26N4O3/c1-4-23-10-11-24(15(3)20(23)26)19(25)9-8-17-21-22-18(27-17)13-16-7-5-6-14(2)12-16/h5-7,12,15H,4,8-11,13H2,1-3H3/t15-/m0/s1
• InChIKey: SZKMMPHPILZEHG-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-ethyl-3-methyl-4-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazin-2-one
• IUPAC传统名: (3S)-1-ethyl-3-methyl-4-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazin-2-one
• 别名: (3S)-1-ethyl-3-methyl-4-{3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.88628846
• LogD (pH = 7.4): 0.8862886
• Log P: 0.8862886
• 摩尔折射率: 103.1107 cm^3
• 极化性: 38.686344 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.71
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5