3-({10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)piperidin-2-one

• ChemBase编号: 848191
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12c(NC3C(=O)NCCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: O=C1NCCCC1Nc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H18N4O2/c22-17-13(5-3-7-18-17)21-16-12-8-11-4-1-2-6-15(11)23-9-14(12)19-10-20-16/h1-2,4,6,10,13H,3,5,7-9H2,(H,18,22)(H,19,20,21)
• InChIKey: CTBYZLZSBPVRSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)piperidin-2-one
• IUPAC传统名: 3-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-ylamino}piperidin-2-one
• 别名: 3-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-ylamino)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 13.539462
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3896749
• LogD (pH = 7.4): 1.3961797
• Log P: 1.3962636
• 摩尔折射率: 87.5522 cm^3
• 极化性: 32.516483 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.93
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 2