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

• ChemBase编号: 584580
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H19N5O3/c1-24-7-6-17-22-16(23-26-17)9-19-18-13-8-12-4-2-3-5-15(12)25-10-14(13)20-11-21-18/h2-5,11H,6-10H2,1H3,(H,19,20,21)
• InChIKey: QVJCNYYBUSUFEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.372435
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.119008
• LogD (pH = 7.4): 2.1260514
• Log P: 2.126142
• 摩尔折射率: 97.7953 cm^3
• 极化性: 35.55087 Å^3
• 极化表面积: 95.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.14
• 极化表面积: 95.19 Å^2
• 可自由旋转的化学键: 6