N-[2-(pyridin-3-yloxy)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 823647
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H20N4O2/c1-14(26-16-6-4-8-21-11-16)10-22-20-17-9-15-5-2-3-7-19(15)25-12-18(17)23-13-24-20/h2-8,11,13-14H,9-10,12H2,1H3,(H,22,23,24)
• InChIKey: YGVNTALIXCJZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-[2-(pyridin-3-yloxy)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-[2-(pyridin-3-yloxy)propyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.68069
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6510248
• LogD (pH = 7.4): 2.7257037
• Log P: 2.7267454
• 摩尔折射率: 100.2765 cm^3
• 极化性: 37.714005 Å^3
• 极化表面积: 69.16 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: 1
• Log P: 3.22
• LOG S: -5.6
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 5