1,3-dimethyl-5-{[2-(2-methyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 784801
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(=O)n(c2c(n1C)ccc(Cn1c(c3nc(oc3)C)ncc1)c2)C
• Canonical SMILES: Cc1occ(n1)c1nccn1Cc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H17N5O2/c1-11-19-13(10-24-11)16-18-6-7-22(16)9-12-4-5-14-15(8-12)21(3)17(23)20(14)2/h4-8,10H,9H2,1-3H3
• InChIKey: FGCUZBALLXKXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{[2-(2-methyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-dimethyl-5-{[2-(2-methyl-1,3-oxazol-4-yl)imidazol-1-yl]methyl}-1,3-benzodiazol-2-one
• 别名: 1,3-dimethyl-5-{[2-(2-methyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]methyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4611105
• LogD (pH = 7.4): 1.5395459
• Log P: 1.540664
• 摩尔折射率: 98.5704 cm^3
• 极化性: 33.648716 Å^3
• 极化表面积: 67.4 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: 0.1
• LOG S: -2.95
• 极化表面积: 70.78 Å^2
• 可自由旋转的化学键: 3