3-(propan-2-yl)-5-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 599796
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)c2sc3c(c2)CCCC3)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C18H23N3O2S/c1-11(2)16-19-17(23-20-16)13-7-5-9-21(13)18(22)15-10-12-6-3-4-8-14(12)24-15/h10-11,13H,3-9H2,1-2H3/t13-/m0/s1
• InChIKey: UELSJQQSXCAJDH-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-[(2S)-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-2-pyrrolidinyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6364784
• LogD (pH = 7.4): 4.6364784
• Log P: 4.6364784
• 摩尔折射率: 94.9078 cm^3
• 极化性: 35.138573 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.18
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3