N-[2-(5-methyl-4-{[methyl(6-methylhept-5-en-2-yl)amino]methyl}-1,3-oxazol-2-yl)phenyl]methanesulfonamide

• ChemBase编号: 335280
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(nc(c(o1)C)CN(C(CCC=C(C)C)C)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CC(=CCCC(N(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)C)C)C
• InChI: InChI=1S/C21H31N3O3S/c1-15(2)10-9-11-16(3)24(5)14-20-17(4)27-21(22-20)18-12-7-8-13-19(18)23-28(6,25)26/h7-8,10,12-13,16,23H,9,11,14H2,1-6H3
• InChIKey: UAGQREPIMHALLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-4-{[methyl(6-methylhept-5-en-2-yl)amino]methyl}-1,3-oxazol-2-yl)phenyl]methanesulfonamide
• IUPAC传统名: N-[2-(5-methyl-4-{[methyl(6-methylhept-5-en-2-yl)amino]methyl}-1,3-oxazol-2-yl)phenyl]methanesulfonamide
• 别名: N-[2-(4-{[(1,5-dimethyl-4-hexen-1-yl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.450168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3408062
• LogD (pH = 7.4): 1.9052993
• Log P: 2.111007
• 摩尔折射率: 124.6154 cm^3
• 极化性: 45.190357 Å^3
• 极化表面积: 75.44 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: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -3.51
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 8