6-(dimethylamino)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 498767
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(C)C
• Canonical SMILES: CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C14H15N3O2/c1-17(2)14-15-11-8-19-12-6-4-3-5-9(12)7-10(11)13(18)16-14/h3-6H,7-8H2,1-2H3,(H,15,16,18)
• InChIKey: YYEHJKXNOQJYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.990666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1931859
• LogD (pH = 7.4): 1.2335707
• Log P: 1.2441143
• 摩尔折射率: 72.8356 cm^3
• 极化性: 27.114271 Å^3
• 极化表面积: 53.93 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.45
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 1