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

• ChemBase编号: 757031
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: N1(CC(=O)N(Cc2cc(no2)c2ccccc2)C)C(=O)COc2c1cccc2
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C21H19N3O4/c1-23(12-16-11-17(22-28-16)15-7-3-2-4-8-15)20(25)13-24-18-9-5-6-10-19(18)27-14-21(24)26/h2-11H,12-14H2,1H3
• InChIKey: UJASOSCMPBWKAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.243746
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7791678
• LogD (pH = 7.4): 1.7791681
• Log P: 1.7791681
• 摩尔折射率: 102.3375 cm^3
• 极化性: 40.25566 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.56
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5