tert-butyl N-[(1S)-1-[5-({[(2-ethylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate

• ChemBase编号: 121979
• 分子式: C27H31N5O4S
• 平均质量: 521.63114
• 单一同位素质量: 521.2096755
• SMILES: c1(oc(nn1)SCC(=O)Nc1c(CC)cccc1)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCc1ccccc1NC(=O)CSc1nnc(o1)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H31N5O4S/c1-5-17-10-6-8-12-20(17)29-23(33)16-37-26-32-31-24(35-26)22(30-25(34)36-27(2,3)4)14-18-15-28-21-13-9-7-11-19(18)21/h6-13,15,22,28H,5,14,16H2,1-4H3,(H,29,33)(H,30,34)/t22-/m0/s1
• InChIKey: KXYDQYFULDQFLV-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-1-[5-({[(2-ethylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-1-[5-({[(2-ethylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
• 别名: (S)-tert-butyl (1-(5-((2-((2-ethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl)carbamate

登记号

• PubChem SID: 162216332
• PubChem CID: 7061861

理论计算性质

• Acid pKa: 12.866682
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.840979
• LogD (pH = 7.4): 4.8409777
• Log P: 4.840979
• 摩尔折射率: 146.2403 cm^3
• 极化性: 56.18927 Å^3
• 极化表面积: 122.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false