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

• ChemBase编号: 321077
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: n1c(oc(c1CNC(=O)c1sc(cc1)C)C)c1ccc(NC(=O)CCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C27H27N3O4S/c1-17-4-14-24(35-17)26(32)28-16-23-18(2)34-27(30-23)20-8-10-21(11-9-20)29-25(31)15-7-19-5-12-22(33-3)13-6-19/h4-6,8-14H,7,15-16H2,1-3H3,(H,28,32)(H,29,31)
• InChIKey: HKWPSPCORRBTMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.530855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.937415
• LogD (pH = 7.4): 4.9374194
• Log P: 4.93742
• 摩尔折射率: 147.6795 cm^3
• 极化性: 51.881084 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: 4.59
• LOG S: -8.14
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8