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

• ChemBase编号: 511269
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(=O)n(c2c(n1C)ccc(Cn1c(c3onc(c3)CC)ncc1)c2)C
• Canonical SMILES: CCc1noc(c1)c1nccn1Cc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H19N5O2/c1-4-13-10-16(25-20-13)17-19-7-8-23(17)11-12-5-6-14-15(9-12)22(3)18(24)21(14)2/h5-10H,4,11H2,1-3H3
• InChIKey: WFGMYVXPWAWUNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-{[2-(3-ethyl-1,2-oxazol-5-yl)imidazol-1-yl]methyl}-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-{[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]methyl}-1,3-dimethyl-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): 2.1654391
• LogD (pH = 7.4): 2.205766
• Log P: 2.20631
• 摩尔折射率: 104.3302 cm^3
• 极化性: 35.48998 Å^3
• 极化表面积: 67.4 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.66
• 极化表面积: 70.78 Å^2
• 可自由旋转的化学键: 4