N-[2-(4-{[2-(4-chloro-2-methylphenoxy)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide

• ChemBase编号: 402848
• 分子式: C25H26ClN3O5
• 平均质量: 483.94404
• 单一同位素质量: 483.15609863
• SMILES: c1(nc(c(o1)C)CNC(=O)COc1c(cc(cc1)Cl)C)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: O=C(COc1ccc(cc1C)Cl)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1
• InChI: InChI=1S/C25H26ClN3O5/c1-15-12-17(26)9-10-21(15)33-14-23(30)27-13-20-16(2)34-25(29-20)18-6-3-4-7-19(18)28-24(31)22-8-5-11-32-22/h3-4,6-7,9-10,12,22H,5,8,11,13-14H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: BJVXTHXECYCWAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[2-(4-chloro-2-methylphenoxy)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(4-{[2-(4-chloro-2-methylphenoxy)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide
• 别名: N-{2-[4-({[(4-chloro-2-methylphenoxy)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.624069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4812644
• LogD (pH = 7.4): 3.4812436
• Log P: 3.481268
• 摩尔折射率: 138.8245 cm^3
• 极化性: 49.38784 Å^3
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.45
• LOG S: -5.86
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 8