4,6-dimethyl-13-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

• ChemBase编号: 830738
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c12n(nc3c1C(Cn1c(=O)oc4c1cccc4)CC(=O)N3)c(cc(n2)C)C
• Canonical SMILES: O=C1CC(Cn2c(=O)oc3c2cccc3)c2c(N1)nn1c2nc(cc1C)C
• InChI: InChI=1S/C19H17N5O3/c1-10-7-11(2)24-18(20-10)16-12(8-15(25)21-17(16)22-24)9-23-13-5-3-4-6-14(13)27-19(23)26/h3-7,12H,8-9H2,1-2H3,(H,21,22,25)
• InChIKey: GTSHIZGEEISVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-13-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• IUPAC传统名: 4,6-dimethyl-13-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• 别名: 2,4-dimethyl-10-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-9,10-dihydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 11.38687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7642946
• LogD (pH = 7.4): 1.7642561
• Log P: 1.7642987
• 摩尔折射率: 109.4753 cm^3
• 极化性: 36.3732 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.79
• 极化表面积: 94.43 Å^2
• 可自由旋转的化学键: 2