N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 416436
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1c(onc1CCNC(=O)c1sc(cc1)C1OCCC1)C1CCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H23N3O3S/c22-17(15-8-7-14(25-15)13-6-3-11-23-13)19-10-9-16-20-18(24-21-16)12-4-1-2-5-12/h7-8,12-13H,1-6,9-11H2,(H,19,22)
• InChIKey: GGPLIUZLCDCXIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.8832855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2901042
• LogD (pH = 7.4): 3.290104
• Log P: 3.2901042
• 摩尔折射率: 95.9661 cm^3
• 极化性: 36.026817 Å^3

Provided by Chembridge

• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.56