N-[2-(4-{[2-(2H-1,2,3-benzotriazol-2-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide

• ChemBase编号: 547331
• 分子式: C24H24N6O3
• 平均质量: 444.48576
• 单一同位素质量: 444.19098866
• SMILES: c1(nc(c(o1)C)CNC(=O)Cn1nc2c(n1)cccc2)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C24H24N6O3/c1-15-21(13-25-22(31)14-30-28-19-11-4-5-12-20(19)29-30)27-24(33-15)17-9-2-3-10-18(17)26-23(32)16-7-6-8-16/h2-5,9-12,16H,6-8,13-14H2,1H3,(H,25,31)(H,26,32)
• InChIKey: CIDXJWSWQGEOEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.455188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8155396
• LogD (pH = 7.4): 2.8155396
• Log P: 2.8155432
• 摩尔折射率: 144.314 cm^3
• 极化性: 47.788654 Å^3
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.59
• LOG S: -5.41
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 7