N-[(1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-hydroxyazepan-4-yl)methyl]methanesulfonamide

• ChemBase编号: 412088
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: c1(nc(on1)CN1CCC(CNS(=O)(=O)C)(O)CCC1)c1occc1
• Canonical SMILES: OC1(CCCN(CC1)Cc1onc(n1)c1ccco1)CNS(=O)(=O)C
• InChI: InChI=1S/C15H22N4O5S/c1-25(21,22)16-11-15(20)5-3-7-19(8-6-15)10-13-17-14(18-24-13)12-4-2-9-23-12/h2,4,9,16,20H,3,5-8,10-11H2,1H3
• InChIKey: SRFPSNXHANLYFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-hydroxyazepan-4-yl)methyl]methanesulfonamide
• IUPAC传统名: N-[(1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-hydroxyazepan-4-yl)methyl]methanesulfonamide
• 别名: N-[(1-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-4-hydroxy-4-azepanyl)methyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.958405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7265419
• LogD (pH = 7.4): -0.47495344
• Log P: -0.36789757
• 摩尔折射率: 101.5989 cm^3
• 极化性: 36.027466 Å^3
• 极化表面积: 121.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.1
• 极化表面积: 121.7 Å^2
• 可自由旋转的化学键: 5