N-[2-(5-methyl-4-{[methyl(thiolan-3-yl)amino]methyl}-1,3-oxazol-2-yl)phenyl]methanesulfonamide

• ChemBase编号: 463365
• 分子式: C17H23N3O3S2
• 平均质量: 381.51282
• 单一同位素质量: 381.11808361
• SMILES: c1(nc(c(o1)C)CN(C1CCSC1)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CN(C1CSCC1)Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C
• InChI: InChI=1S/C17H23N3O3S2/c1-12-16(10-20(2)13-8-9-24-11-13)18-17(23-12)14-6-4-5-7-15(14)19-25(3,21)22/h4-7,13,19H,8-11H2,1-3H3
• InChIKey: ICPLKEIKEDYGCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-4-{[methyl(thiolan-3-yl)amino]methyl}-1,3-oxazol-2-yl)phenyl]methanesulfonamide
• IUPAC传统名: N-[2-(5-methyl-4-{[methyl(thiolan-3-yl)amino]methyl}-1,3-oxazol-2-yl)phenyl]methanesulfonamide
• 别名: N-[2-(5-methyl-4-{[methyl(tetrahydro-3-thienyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.3180275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0772979
• LogD (pH = 7.4): 0.43759555
• Log P: 0.49600407
• 摩尔折射率: 111.4641 cm^3
• 极化性: 40.40927 Å^3
• 极化表面积: 75.44 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.47
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5