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

• ChemBase编号: 425484
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12c(N3CC(CCC3)CCN)ncnc2COc2c(C1)cccc2
• Canonical SMILES: NCCC1CCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H24N4O/c20-8-7-14-4-3-9-23(11-14)19-16-10-15-5-1-2-6-18(15)24-12-17(16)21-13-22-19/h1-2,5-6,13-14H,3-4,7-12,20H2
• InChIKey: GKAWAJAJHJYSNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39474416
• LogD (pH = 7.4): 0.03716533
• Log P: 2.635406
• 摩尔折射率: 96.498 cm^3
• 极化性: 36.50544 Å^3
• 极化表面积: 64.27 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.44
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3