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

• ChemBase编号: 392723
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1nc(on1)C1CCCC1
• Canonical SMILES: O=C1CN(Cc2noc(n2)C2CCCC2)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C18H20N4O3/c1-21-14-9-5-4-8-13(14)18(24)22(11-16(21)23)10-15-19-17(25-20-15)12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3
• InChIKey: GSAMVAZNFRTSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-[(5-cyclopentyl-1,2,4-oxadiazol-3-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8891482
• LogD (pH = 7.4): 1.8891482
• Log P: 1.8891482
• 摩尔折射率: 92.1309 cm^3
• 极化性: 34.157173 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.35
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3