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

• ChemBase编号: 440231
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: c1(nc(c(o1)C)CN(C/C(=C/c1occc1)/C)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C21H25N3O4S/c1-15(12-17-8-7-11-27-17)13-24(3)14-20-16(2)28-21(22-20)18-9-5-6-10-19(18)23-29(4,25)26/h5-12,23H,13-14H2,1-4H3/b15-12+
• InChIKey: SXRZCQBJXDDWSF-NTCAYCPXSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-({[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}methanesulfonamide
• IUPAC传统名: N-{2-[4-({[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}methanesulfonamide
• 别名: N-[2-(4-{[[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl](methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.7151666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3762485
• LogD (pH = 7.4): 1.7085238
• Log P: 1.5983443
• 摩尔折射率: 123.3265 cm^3
• 极化性: 44.365532 Å^3
• 极化表面积: 88.58 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: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.05
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 7