6-{[(5-ethyl-1,2,4-oxadiazol-3-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: 665595
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C17H17N5O3/c1-2-15-20-14(22-25-15)8-18-17-19-12-9-24-13-6-4-3-5-10(13)7-11(12)16(23)21-17/h3-6H,2,7-9H2,1H3,(H2,18,19,21,23)
• InChIKey: PVLXQUWSIQZFNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006631
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2103283
• LogD (pH = 7.4): 2.204411
• Log P: 2.2141593
• 摩尔折射率: 91.3479 cm^3
• 极化性: 33.639565 Å^3
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.04
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 4