N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 521996
• 分子式: C15H14N4O3S
• 平均质量: 330.36166
• 单一同位素质量: 330.07866133
• SMILES: c12=NCCn1c(cs2)CNC(=O)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCc1csc2=NCCn12
• InChI: InChI=1S/C15H14N4O3S/c20-13-7-22-12-5-9(1-2-11(12)18-13)14(21)17-6-10-8-23-15-16-3-4-19(10)15/h1-2,5,8H,3-4,6-7H2,(H,17,21)(H,18,20)
• InChIKey: UUPIMRIZDSUGLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.366136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6593469
• LogD (pH = 7.4): -0.121342205
• Log P: -0.10736511
• 摩尔折射率: 89.1127 cm^3
• 极化性: 32.3624 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.4
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 3