N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]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: 323911
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c12Cc3c(OCc2ncnc1NCCOc1nonc1C)cccc3
• Canonical SMILES: Cc1nonc1OCCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H17N5O3/c1-11-17(22-25-21-11)23-7-6-18-16-13-8-12-4-2-3-5-15(12)24-9-14(13)19-10-20-16/h2-5,10H,6-9H2,1H3,(H,18,19,20)
• InChIKey: FGHWZVMPRCKCRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.856869
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.834573
• LogD (pH = 7.4): 1.8424147
• Log P: 1.8425157
• 摩尔折射率: 93.2902 cm^3
• 极化性: 33.713295 Å^3
• 极化表面积: 95.19 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: 7
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.83
• 极化表面积: 95.19 Å^2
• 可自由旋转的化学键: 5