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

• ChemBase编号: 683809
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1cc(no1)C1CCCCC1
• Canonical SMILES: O=C1CN(Cc2onc(c2)C2CCCCC2)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-22-18-10-6-5-9-16(18)20(25)23(13-19(22)24)12-15-11-17(21-26-15)14-7-3-2-4-8-14/h5-6,9-11,14H,2-4,7-8,12-13H2,1H3
• InChIKey: DEUVKMHCTPCVQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-[(3-cyclohexylisoxazol-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3282335
• LogD (pH = 7.4): 2.3282356
• Log P: 2.3282356
• 摩尔折射率: 98.0754 cm^3
• 极化性: 36.83261 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.1
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3