4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}butanamide

• ChemBase编号: 401890
• 分子式: C15H15N5O4S
• 平均质量: 361.3757
• 单一同位素质量: 361.08447499
• SMILES: c1(nc(on1)CCCC(=O)NCC(=O)Nc1nccs1)c1occc1
• Canonical SMILES: O=C(NCC(=O)Nc1nccs1)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H15N5O4S/c21-11(17-9-12(22)18-15-16-6-8-25-15)4-1-5-13-19-14(20-24-13)10-3-2-7-23-10/h2-3,6-8H,1,4-5,9H2,(H,17,21)(H,16,18,22)
• InChIKey: DCUTWXWAERHDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 10.583434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3580502
• LogD (pH = 7.4): 1.3577809
• Log P: 1.3580546
• 摩尔折射率: 100.1736 cm^3
• 极化性: 33.61959 Å^3
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.48
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 8