6-(2-oxo-1,2-dihydropyridin-3-yl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 472676
• 分子式: C17H13N3O3
• 平均质量: 307.30342
• 单一同位素质量: 307.09569129
• SMILES: c1(nc2c(c(=O)[nH]1)Cc1c(OC2)cccc1)c1c(=O)[nH]ccc1
• Canonical SMILES: O=c1[nH]c(nc2c1Cc1ccccc1OC2)c1ccc[nH]c1=O
• InChI: InChI=1S/C17H13N3O3/c21-16-11(5-3-7-18-16)15-19-13-9-23-14-6-2-1-4-10(14)8-12(13)17(22)20-15/h1-7H,8-9H2,(H,18,21)(H,19,20,22)
• InChIKey: XAVCRGZFFYGTBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-oxo-1,2-dihydropyridin-3-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-(2-oxo-1H-pyridin-3-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-(2-oxo-1,2-dihydropyridin-3-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.802842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8081668
• LogD (pH = 7.4): 0.7934656
• Log P: 0.80835843
• 摩尔折射率: 85.4434 cm^3
• 极化性: 31.510798 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.5
• 极化表面积: 87.84 Å^2
• 可自由旋转的化学键: 1