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

• ChemBase编号: 715326
• 分子式: C26H26N4O4
• 平均质量: 458.50904
• 单一同位素质量: 458.19540533
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1nc2c(o1)cccc2)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1)CCc1nc2c(o1)cccc2
• InChI: InChI=1S/C26H26N4O4/c1-16-21(15-27-23(31)13-14-24-28-20-11-4-5-12-22(20)34-24)30-26(33-16)18-9-2-3-10-19(18)29-25(32)17-7-6-8-17/h2-5,9-12,17H,6-8,13-15H2,1H3,(H,27,31)(H,29,32)
• InChIKey: CGVMUGIMCAXUQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.59246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1187656
• LogD (pH = 7.4): 3.1187668
• Log P: 3.1187696
• 摩尔折射率: 136.6903 cm^3
• 极化性: 49.68838 Å^3
• 极化表面积: 110.26 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: 1.15
• LOG S: -5.78
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 8