(3S)-4-(3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-1,3-dimethylpiperazin-2-one

• ChemBase编号: 596376
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: N1([C@H](C(=O)N(CC1)C)C)C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1CCN(C(=O)[C@@H]1C)C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5O3/c1-14-21(28)25(2)11-12-26(14)20(27)10-9-19-24-23-18(29-19)8-7-15-13-22-17-6-4-3-5-16(15)17/h3-6,13-14,22H,7-12H2,1-2H3/t14-/m0/s1
• InChIKey: KTLUKFMPBBRFLN-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55938977
• LogD (pH = 7.4): 0.5593899
• Log P: 0.5593899
• 摩尔折射率: 109.0084 cm^3
• 极化性: 42.027622 Å^3
• 极化表面积: 95.33 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: 1
• Log P: 0.54
• LOG S: -3.64
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 6