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

• ChemBase编号: 548587
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: n1c(scc1CN(C(=O)c1cc2c(NC(=O)CO2)cc1)C)C(C)C
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C17H19N3O3S/c1-10(2)16-18-12(9-24-16)7-20(3)17(22)11-4-5-13-14(6-11)23-8-15(21)19-13/h4-6,9-10H,7-8H2,1-3H3,(H,19,21)
• InChIKey: JPMNOUUQCSXGEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-oxo-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): 1.8833362
• LogD (pH = 7.4): 1.8838786
• Log P: 1.883931
• 摩尔折射率: 92.6378 cm^3
• 极化性: 34.541126 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: 1.32
• LOG S: -2.85
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4