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

• ChemBase编号: 492499
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(Cc1nc(on1)C(C)C)C)C)C
• Canonical SMILES: CN(Cc1ccc(o1)CN(S(=O)(=O)C)C)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C15H24N4O4S/c1-11(2)15-16-14(17-23-15)10-18(3)8-12-6-7-13(22-12)9-19(4)24(5,20)21/h6-7,11H,8-10H2,1-5H3
• InChIKey: XAOTZSLDFOWTJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9485788
• LogD (pH = 7.4): 1.1178643
• Log P: 1.120512
• 摩尔折射率: 91.6655 cm^3
• 极化性: 35.319336 Å^3
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.88
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 7