3-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 538856
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: c1(c(snn1)CNC(=O)c1cc2c(NC(=O)CO2)cc1)C(C)C
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H16N4O3S/c1-8(2)14-12(23-19-18-14)6-16-15(21)9-3-4-10-11(5-9)22-7-13(20)17-10/h3-5,8H,6-7H2,1-2H3,(H,16,21)(H,17,20)
• InChIKey: VPYYFEZIWOJNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.365831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6494714
• LogD (pH = 7.4): 1.6494281
• Log P: 1.6494727
• 摩尔折射率: 87.2878 cm^3
• 极化性: 31.907978 Å^3
• 极化表面积: 93.21 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: 2
• Log P: 1.28
• LOG S: -2.72
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 4