N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 708987
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12c(ncnc2COc2c(C1)cccc2)N(CCc1ncon1)C
• Canonical SMILES: CN(c1ncnc2c1Cc1ccccc1OC2)CCc1nocn1
• InChI: InChI=1S/C17H17N5O2/c1-22(7-6-16-20-11-24-21-16)17-13-8-12-4-2-3-5-15(12)23-9-14(13)18-10-19-17/h2-5,10-11H,6-9H2,1H3
• InChIKey: HMRZNVMWFJJJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-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-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-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-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7568898
• LogD (pH = 7.4): 2.7635512
• Log P: 2.7636368
• 摩尔折射率: 91.136 cm^3
• 极化性: 32.995445 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.98
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4