(3S)-1-ethyl-4-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-3-methylpiperazin-2-one

• ChemBase编号: 322196
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: N1([C@H](C(=O)N(CC1)CC)C)C(=O)CCc1nnc(o1)CCc1c(OC)cccc1
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)CCc1nnc(o1)CCc1ccccc1OC
• InChI: InChI=1S/C21H28N4O4/c1-4-24-13-14-25(15(2)21(24)27)20(26)12-11-19-23-22-18(29-19)10-9-16-7-5-6-8-17(16)28-3/h5-8,15H,4,9-14H2,1-3H3/t15-/m0/s1
• InChIKey: HELISQKHHHDRDE-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.65976447
• LogD (pH = 7.4): 0.6597646
• Log P: 0.6597646
• 摩尔折射率: 109.1337 cm^3
• 极化性: 41.23014 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.51
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6