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

• ChemBase编号: 629857
• 分子式: C19H17N3O3S
• 平均质量: 367.42158
• 单一同位素质量: 367.09906242
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1nc(oc1C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CC(=O)N(c2c(C1=O)cccc2)C)c1cccs1
• InChI: InChI=1S/C19H17N3O3S/c1-12-14(20-18(25-12)16-8-5-9-26-16)10-22-11-17(23)21(2)15-7-4-3-6-13(15)19(22)24/h3-9H,10-11H2,1-2H3
• InChIKey: IXYOEADYCPMELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-methyl-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3H-1,4-benzodiazepine-2,5-dione
• 别名: 1-methyl-4-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]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): 1.8236586
• LogD (pH = 7.4): 1.8236597
• Log P: 1.8236597
• 摩尔折射率: 108.2906 cm^3
• 极化性: 37.314323 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: 1.37
• LOG S: -3.05
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3