N-methyl-N-{[5-(2-methylpropyl)-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: 656130
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(N(Cc3nc(on3)CC(C)C)C)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CC(Cc1onc(n1)CN(c1ncnc2c1Cc1ccccc1OC2)C)C
• InChI: InChI=1S/C20H23N5O2/c1-13(2)8-19-23-18(24-27-19)10-25(3)20-15-9-14-6-4-5-7-17(14)26-11-16(15)21-12-22-20/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: SOZIBRJZUTUTKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(2-methylpropyl)-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-methyl-N-{[5-(2-methylpropyl)-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-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-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): 4.1820374
• LogD (pH = 7.4): 4.187789
• Log P: 4.187863
• 摩尔折射率: 104.6538 cm^3
• 极化性: 38.501373 Å^3
• 极化表面积: 77.17 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: 0
• Log P: 2.91
• LOG S: -5.46
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5