1-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidine-3-carbonitrile

• ChemBase编号: 504806
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c12c(N3CC(C#N)CCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: N#CC1CCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H18N4O/c19-9-13-4-3-7-22(10-13)18-15-8-14-5-1-2-6-17(14)23-11-16(15)20-12-21-18/h1-2,5-6,12-13H,3-4,7-8,10-11H2
• InChIKey: WJUFEXGPOCODDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidine-3-carbonitrile
• 别名: 1-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8059063
• LogD (pH = 7.4): 2.8060243
• Log P: 2.8060257
• 摩尔折射率: 88.9044 cm^3
• 极化性: 32.97367 Å^3
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -4.12
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 1