6-{[3-(4H-1,2,4-triazol-4-yl)propyl]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: 464632
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCCn1cnnc1
• Canonical SMILES: O=c1[nH]c(NCCCn2cnnc2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H18N6O2/c24-16-13-8-12-4-1-2-5-15(12)25-9-14(13)21-17(22-16)18-6-3-7-23-10-19-20-11-23/h1-2,4-5,10-11H,3,6-9H2,(H2,18,21,22,24)
• InChIKey: QLROWFIWPVDVBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.02126
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.042569086
• LogD (pH = 7.4): -0.020985724
• Log P: -0.011426753
• 摩尔折射率: 94.563 cm^3
• 极化性: 34.435707 Å^3
• 极化表面积: 93.43 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: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.38
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5