6-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 443401
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C17H17N5O4/c1-24-9-14-20-15(26-22-14)7-18-17-19-12-8-25-13-5-3-2-4-10(13)6-11(12)16(23)21-17/h2-5H,6-9H2,1H3,(H2,18,19,21,23)
• InChIKey: ABKJEMWSQJGCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.005756
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3328888
• LogD (pH = 7.4): 1.3258698
• Log P: 1.3356196
• 摩尔折射率: 93.1744 cm^3
• 极化性: 34.447235 Å^3
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.58
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 5