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

• ChemBase编号: 491610
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1([C@H](C(=O)N(CC1)CC)C)C(=O)CCc1nnc(o1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-3-28-15-16-29(18(2)25(28)31)24(30)14-13-22-26-27-23(32-22)17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-12,18H,3,13-17H2,1-2H3/t18-/m0/s1
• InChIKey: LSCKGNSOMAURIU-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0200925
• LogD (pH = 7.4): 2.0200925
• Log P: 2.0200925
• 摩尔折射率: 123.2057 cm^3
• 极化性: 47.83195 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.12
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6