N'-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide

• ChemBase编号: 417223
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1c(oc2c1cc(C(C)(C)C)cc2)CNC(=O)C(=O)Nc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C18H20N4O4/c1-10-7-14(22-26-10)21-17(24)16(23)19-9-15-20-12-8-11(18(2,3)4)5-6-13(12)25-15/h5-8H,9H2,1-4H3,(H,19,23)(H,21,22,24)
• InChIKey: NULDJTDGIGZZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide
• IUPAC传统名: N'-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide
• 别名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-N'-(5-methylisoxazol-3-yl)ethanediamide

理论计算性质

JChem

• Acid pKa: 10.2101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4351544
• LogD (pH = 7.4): 2.43453
• Log P: 2.4351635
• 摩尔折射率: 95.6106 cm^3
• 极化性: 36.418877 Å^3
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.69
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 5