13-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase编号: 756639
• 分子式: C17H14N4O3S
• 平均质量: 354.38306
• 单一同位素质量: 354.07866133
• SMILES: c12nc3c(n1ccs2)C(Cn1c(=O)oc2c1cccc2)CC(=O)NC3
• Canonical SMILES: O=C1NCc2c(C(C1)Cn1c(=O)oc3c1cccc3)n1c(n2)scc1
• InChI: InChI=1S/C17H14N4O3S/c22-14-7-10(9-21-12-3-1-2-4-13(12)24-17(21)23)15-11(8-18-14)19-16-20(15)5-6-25-16/h1-6,10H,7-9H2,(H,18,22)
• InChIKey: VOGXBRUIRPJQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC传统名: 13-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

理论计算性质

JChem

• Acid pKa: 13.409138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56753916
• LogD (pH = 7.4): 0.57314235
• Log P: 0.5732147
• 摩尔折射率: 101.6241 cm^3
• 极化性: 34.316746 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.19
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 2