N-[3-(4-{[3-(4-methoxyphenyl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-methylthiophene-2-carboxamide

• ChemBase编号: 315427
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: n1c(oc(c1CNC(=O)CCc1ccc(cc1)OC)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C27H27N3O4S/c1-17-7-13-24(35-17)26(32)29-21-6-4-5-20(15-21)27-30-23(18(2)34-27)16-28-25(31)14-10-19-8-11-22(33-3)12-9-19/h4-9,11-13,15H,10,14,16H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: DRRDTSMYPHNBBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[3-(4-methoxyphenyl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-[3-(4-{[3-(4-methoxyphenyl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-methylthiophene-2-carboxamide
• 别名: N-{3-[4-({[3-(4-methoxyphenyl)propanoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.908208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.937415
• LogD (pH = 7.4): 4.937407
• Log P: 4.93742
• 摩尔折射率: 147.6795 cm^3
• 极化性: 52.075626 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 4.11
• LOG S: -7.33
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8