6-(1H-1,2,4-triazol-1-ylmethyl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 653910
• 分子式: C15H13N5O2
• 平均质量: 295.29602
• 单一同位素质量: 295.10692468
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)Cn1ncnc1
• Canonical SMILES: O=c1[nH]c(Cn2cncn2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C15H13N5O2/c21-15-11-5-10-3-1-2-4-13(10)22-7-12(11)18-14(19-15)6-20-9-16-8-17-20/h1-4,8-9H,5-7H2,(H,18,19,21)
• InChIKey: XVNKPNHDXVCCSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.975485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3964823
• LogD (pH = 7.4): 0.38674286
• Log P: 0.396823
• 摩尔折射率: 91.5439 cm^3
• 极化性: 29.685543 Å^3
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.02
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 2