N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-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: 615784
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCc1nc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(n1)CNc1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C19H21N5O2/c1-12(2)7-17-23-18(26-24-17)9-20-19-14-8-13-5-3-4-6-16(13)25-10-15(14)21-11-22-19/h3-6,11-12H,7-10H2,1-2H3,(H,20,21,22)
• InChIKey: MDPZTPQNOQXKLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.108395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5350094
• LogD (pH = 7.4): 3.5419817
• Log P: 3.5420713
• 摩尔折射率: 100.419 cm^3
• 极化性: 36.66461 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.32
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5