N-methyl-3-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 603041
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2c(NC(=O)CO2)cc1)C)c1ccccc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H17N3O4/c1-23(11-15-10-17(22-27-15)13-5-3-2-4-6-13)20(25)14-7-8-16-18(9-14)26-12-19(24)21-16/h2-10H,11-12H2,1H3,(H,21,24)
• InChIKey: SHVWMWBDSNMTDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-methyl-3-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-methyl-3-oxo-N-[(3-phenyl-5-isoxazolyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.362831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0947006
• LogD (pH = 7.4): 2.0946567
• Log P: 2.0947018
• 摩尔折射率: 100.3932 cm^3
• 极化性: 38.199722 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.72
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4