6-{[(5-methyl-1,2-oxazol-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: 629947
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C17H16N4O3/c1-10-6-12(21-24-10)8-18-17-19-14-9-23-15-5-3-2-4-11(15)7-13(14)16(22)20-17/h2-6H,7-9H2,1H3,(H2,18,19,20,22)
• InChIKey: DZFOTVCTFXKDHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(5-methyl-1,2-oxazol-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-methyl-1,2-oxazol-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-methylisoxazol-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: 9.009466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3446461
• LogD (pH = 7.4): 1.3427494
• Log P: 1.35219
• 摩尔折射率: 88.223 cm^3
• 极化性: 32.647644 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.83
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 3