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

• ChemBase编号: 576248
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C15H16N4O4/c1-18-11-6-4-3-5-10(11)15(21)19(8-14(18)20)7-13-16-12(9-22-2)17-23-13/h3-6H,7-9H2,1-2H3
• InChIKey: FJLISEWNKDCELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-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): 0.103902936
• LogD (pH = 7.4): 0.10390295
• Log P: 0.10390295
• 摩尔折射率: 81.9831 cm^3
• 极化性: 30.195913 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.07
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4