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

• ChemBase编号: 487376
• 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)CCCc1ccc(Cl)cc1)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C26H28ClN3O4/c1-17-22(16-28-24(31)10-4-6-18-11-13-19(27)14-12-18)30-26(34-17)20-7-2-3-8-21(20)29-25(32)23-9-5-15-33-23/h2-3,7-8,11-14,23H,4-6,9-10,15-16H2,1H3,(H,28,31)(H,29,32)
• InChIKey: MDEGBYVMFVLDLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.747208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1744165
• LogD (pH = 7.4): 4.1744013
• Log P: 4.17442
• 摩尔折射率: 141.7451 cm^3
• 极化性: 50.602978 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -6.61
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9