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

• ChemBase编号: 567931
• 分子式: C20H17N3O3S
• 平均质量: 379.43228
• 单一同位素质量: 379.09906242
• SMILES: n1c(scc1CN(C(=O)c1cc2c(NC(=O)CO2)cc1)C)c1ccccc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H17N3O3S/c1-23(10-15-12-27-19(21-15)13-5-3-2-4-6-13)20(25)14-7-8-16-17(9-14)26-11-18(24)22-16/h2-9,12H,10-11H2,1H3,(H,22,24)
• InChIKey: KLFBFMPIWMSDQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.362892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.542006
• LogD (pH = 7.4): 2.542068
• Log P: 2.5421145
• 摩尔折射率: 114.0973 cm^3
• 极化性: 39.324913 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.17
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4