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

• ChemBase编号: 121976
• 分子式: C24H25ClN4O3S
• 平均质量: 484.9983
• 单一同位素质量: 484.13358936
• SMILES: c1(oc(nn1)SCc1cc(Cl)ccc1)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1nnc(o1)SCc1cccc(c1)Cl)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H25ClN4O3S/c1-24(2,3)32-22(30)27-20(12-16-13-26-19-10-5-4-9-18(16)19)21-28-29-23(31-21)33-14-15-7-6-8-17(25)11-15/h4-11,13,20,26H,12,14H2,1-3H3,(H,27,30)/t20-/m0/s1
• InChIKey: KNRORKYXNZJFCK-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216329
• PubChem CID: 1992720

理论计算性质

• Acid pKa: 12.820989
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.5067773
• LogD (pH = 7.4): 5.506776
• Log P: 5.5067773
• 摩尔折射率: 131.5552 cm^3
• 极化性: 51.40494 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false