1-methyl-4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 328588
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1nc(on1)C1OCCC1
• Canonical SMILES: O=C1CN(Cc2noc(n2)C2CCCO2)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C17H18N4O4/c1-20-12-6-3-2-5-11(12)17(23)21(10-15(20)22)9-14-18-16(25-19-14)13-7-4-8-24-13/h2-3,5-6,13H,4,7-10H2,1H3
• InChIKey: MJZUMYXRMMPSLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-methyl-4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3H-1,4-benzodiazepine-2,5-dione
• 别名: 1-methyl-4-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.65368813
• LogD (pH = 7.4): 0.65368813
• Log P: 0.65368813
• 摩尔折射率: 89.2694 cm^3
• 极化性: 33.136787 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.04
• LOG S: -2.12
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 3