N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)quinoxaline-5-carboxamide

• ChemBase编号: 593228
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: n1c(oc(c1CNC(=O)c1c2nccnc2ccc1)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1cccc2c1nccn2)C
• InChI: InChI=1S/C25H25N5O3/c1-15(2)12-22(31)29-18-7-4-6-17(13-18)25-30-21(16(3)33-25)14-28-24(32)19-8-5-9-20-23(19)27-11-10-26-20/h4-11,13,15H,12,14H2,1-3H3,(H,28,32)(H,29,31)
• InChIKey: KQTCEIAEQCYHMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)quinoxaline-5-carboxamide
• IUPAC传统名: N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)quinoxaline-5-carboxamide
• 别名: N-[(5-methyl-2-{3-[(3-methylbutanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-5-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.718508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0153885
• LogD (pH = 7.4): 3.0153964
• Log P: 3.0153966
• 摩尔折射率: 135.1161 cm^3
• 极化性: 48.749577 Å^3
• 极化表面积: 110.01 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: 6
• 质子供体: 2
• Log P: 3.29
• LOG S: -6.82
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 6