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

• ChemBase编号: 475347
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(=O)n(c2c(n1C)ccc(Cn1c(c3c(c(OC)ccc3)OC)ncc1)c2)C
• Canonical SMILES: COc1c(OC)cccc1c1nccn1Cc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C21H22N4O3/c1-23-16-9-8-14(12-17(16)24(2)21(23)26)13-25-11-10-22-20(25)15-6-5-7-18(27-3)19(15)28-4/h5-12H,13H2,1-4H3
• InChIKey: FYFPTNRSLGBIMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-{[2-(2,3-dimethoxyphenyl)imidazol-1-yl]methyl}-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-{[2-(2,3-dimethoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.375561
• LogD (pH = 7.4): 2.7650795
• Log P: 2.774515
• 摩尔折射率: 116.7187 cm^3
• 极化性: 40.914734 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.94
• 极化表面积: 63.21 Å^2
• 可自由旋转的化学键: 5