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

• ChemBase编号: 402369
• 分子式: C26H26N4O3S
• 平均质量: 474.57464
• 单一同位素质量: 474.17256171
• SMILES: n1c(oc(c1CNC(=O)c1cc(N(C)C)ccc1)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C26H26N4O3S/c1-16-11-12-23(34-16)25(32)28-20-9-5-8-19(13-20)26-29-22(17(2)33-26)15-27-24(31)18-7-6-10-21(14-18)30(3)4/h5-14H,15H2,1-4H3,(H,27,31)(H,28,32)
• InChIKey: ATBZKOUBAVYXQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.908129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.770931
• LogD (pH = 7.4): 4.778293
• Log P: 4.778401
• 摩尔折射率: 146.9925 cm^3
• 极化性: 50.47966 Å^3
• 极化表面积: 87.47 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: 4
• 质子供体: 2
• Log P: 4.33
• LOG S: -8.26
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6