2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 672438
• 分子式: C22H20N4O4
• 平均质量: 404.4186
• 单一同位素质量: 404.14845514
• SMILES: n1c(noc1CN(C(=O)Cc1cc2NC(=O)COc2cc1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)Cc1ccc2c(c1)NC(=O)CO2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H20N4O4/c1-2-10-26(13-20-24-22(25-30-20)16-6-4-3-5-7-16)21(28)12-15-8-9-18-17(11-15)23-19(27)14-29-18/h2-9,11H,1,10,12-14H2,(H,23,27)
• InChIKey: RJNGJPLOBKFTQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.593987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9473832
• LogD (pH = 7.4): 2.9473567
• Log P: 2.9473834
• 摩尔折射率: 122.8778 cm^3
• 极化性: 42.16259 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 1.61
• LOG S: -3.52
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7