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

• ChemBase编号: 331752
• 分子式: C26H28ClN3O4
• 平均质量: 481.97122
• 单一同位素质量: 481.17683407
• SMILES: c1(nc(c(o1)C)CNC(=O)C(Oc1c(cc(cc1)Cl)C)C)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(C(Oc1ccc(cc1C)Cl)C)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C26H28ClN3O4/c1-15-13-19(27)11-12-23(15)33-17(3)24(31)28-14-22-16(2)34-26(30-22)20-9-4-5-10-21(20)29-25(32)18-7-6-8-18/h4-5,9-13,17-18H,6-8,14H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: KAFANBTTWWTDII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.090736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.8307614
• LogD (pH = 7.4): 4.8307567
• Log P: 4.830765
• 摩尔折射率: 141.5789 cm^3
• 极化性: 50.5089 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: 3.43
• LOG S: -6.47
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8