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

• ChemBase编号: 323434
• 分子式: C27H27N3O3S
• 平均质量: 473.58658
• 单一同位素质量: 473.17731274
• SMILES: n1c(oc(c1CNC(=O)CCc1ccc(cc1)C)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccc(s1)C)CCc1ccc(cc1)C
• InChI: InChI=1S/C27H27N3O3S/c1-17-7-10-20(11-8-17)12-14-25(31)28-16-23-19(3)33-27(30-23)21-5-4-6-22(15-21)29-26(32)24-13-9-18(2)34-24/h4-11,13,15H,12,14,16H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: RSUOPWGGCVORQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.908355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.608508
• LogD (pH = 7.4): 5.6084995
• Log P: 5.6085124
• 摩尔折射率: 146.2575 cm^3
• 极化性: 51.31605 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.69
• LOG S: -8.02
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8