N-{2-[4-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide

• ChemBase编号: 556670
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: c1(nc(c(o1)C)CN(C/C=C/c1cc(c(cc1)O)OC)C)c1c(NC(=O)c2cscc2)cccc1
• Canonical SMILES: COc1cc(/C=C/CN(Cc2nc(oc2C)c2ccccc2NC(=O)c2cscc2)C)ccc1O
• InChI: InChI=1S/C27H27N3O4S/c1-18-23(16-30(2)13-6-7-19-10-11-24(31)25(15-19)33-3)29-27(34-18)21-8-4-5-9-22(21)28-26(32)20-12-14-35-17-20/h4-12,14-15,17,31H,13,16H2,1-3H3,(H,28,32)/b7-6+
• InChIKey: JCQLWTJIVIRTQI-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide
• IUPAC传统名: N-{2-[4-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide
• 别名: N-[2-(4-{[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl](methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.987803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2082272
• LogD (pH = 7.4): 4.695189
• Log P: 4.9078164
• 摩尔折射率: 151.0538 cm^3
• 极化性: 52.904625 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.14
• LOG S: -5.88
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 8