3-[({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 681327
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(nc(no1)CNc1c2c(nc(n1)C)COc1c(C2)cccc1)C(=O)N
• Canonical SMILES: Cc1nc(NCc2noc(n2)C(=O)N)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C17H16N6O3/c1-9-20-12-8-25-13-5-3-2-4-10(13)6-11(12)16(21-9)19-7-14-22-17(15(18)24)26-23-14/h2-5H,6-8H2,1H3,(H2,18,24)(H,19,20,21)
• InChIKey: VYDJVRVKDFAMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-[({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.142982
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6619375
• LogD (pH = 7.4): 1.7282197
• Log P: 1.729186
• 摩尔折射率: 95.3818 cm^3
• 极化性: 34.07718 Å^3
• 极化表面积: 129.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.85
• LOG S: -3.6
• 极化表面积: 129.05 Å^2
• 可自由旋转的化学键: 4