N-[2-(4-{[2-(3-chlorophenoxy)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide

• ChemBase编号: 326504
• 分子式: C25H26ClN3O4
• 平均质量: 467.94464
• 单一同位素质量: 467.16118401
• SMILES: c1(nc(c(o1)C)CNC(=O)C(Oc1cc(Cl)ccc1)C)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(C(Oc1cccc(c1)Cl)C)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C25H26ClN3O4/c1-15-22(14-27-23(30)16(2)32-19-10-6-9-18(26)13-19)29-25(33-15)20-11-3-4-12-21(20)28-24(31)17-7-5-8-17/h3-4,6,9-13,16-17H,5,7-8,14H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: JPUOSNRPQFYYSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.034888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3173404
• LogD (pH = 7.4): 4.317334
• Log P: 4.317343
• 摩尔折射率: 136.5377 cm^3
• 极化性: 48.75502 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -6.14
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8