6-({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}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: 494617
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H19N5O4/c1-25-10-15-21-16(27-23-15)6-7-19-18-20-13-9-26-14-5-3-2-4-11(14)8-12(13)17(24)22-18/h2-5H,6-10H2,1H3,(H2,19,20,22,24)
• InChIKey: VXOQECJXILYVBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}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-({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}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-({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.02048
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5117185
• LogD (pH = 7.4): 1.5167753
• Log P: 1.5264
• 摩尔折射率: 97.8738 cm^3
• 极化性: 36.201637 Å^3
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.81
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 6