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

• ChemBase编号: 676394
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: n1c(oc(c1CNC(=O)CC1=CCCCC1)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: O=C(CC1=CCCCC1)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C25H27N3O3S/c1-16-11-12-22(32-16)24(30)27-20-10-6-9-19(14-20)25-28-21(17(2)31-25)15-26-23(29)13-18-7-4-3-5-8-18/h6-7,9-12,14H,3-5,8,13,15H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: DCCAQCZQNKQBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(cyclohex-1-en-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-[3-(4-{[2-(cyclohex-1-en-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-methylthiophene-2-carboxamide
• 别名: N-[3-(4-{[(1-cyclohexen-1-ylacetyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.902893
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7127023
• LogD (pH = 7.4): 4.7126937
• Log P: 4.712707
• 摩尔折射率: 138.5207 cm^3
• 极化性: 48.199947 Å^3
• 极化表面积: 84.23 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: 4.46
• LOG S: -7.51
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7