N-methyl-11-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-amine

• ChemBase编号: 120941
• 分子式: C11H13N3O
• 平均质量: 203.24042
• 单一同位素质量: 203.10586205
• SMILES: n1c2n(c3c1cc(cc3)NC)CCOC2
• Canonical SMILES: CNc1ccc2c(c1)nc1n2CCOC1
• InChI: InChI=1S/C11H13N3O/c1-12-8-2-3-10-9(6-8)13-11-7-15-5-4-14(10)11/h2-3,6,12H,4-5,7H2,1H3
• InChIKey: YHQUEKAJZPOUME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-11-oxa-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-amine
• IUPAC传统名: N-methyl-11-oxa-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-amine
• 别名: N-methyl-3,4-dihydro-1H-benzo[4,5]imidazo[2,1-c][1,4]oxazin-8-amine

登记号

• PubChem SID: 162215294
• PubChem CID: 51602422

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12673767
• LogD (pH = 7.4): 0.7149708
• Log P: 0.73337644
• 摩尔折射率: 58.9841 cm^3
• 极化性: 23.024153 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true