5-[2-(3-hydroxy-4-methoxyphenyl)-1H-imidazol-1-yl]-1,3,6-trimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 689309
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(=O)n(c2c(n1C)cc(c(n1c(ncc1)c1cc(c(cc1)OC)O)c2)C)C
• Canonical SMILES: COc1ccc(cc1O)c1nccn1c1cc2c(cc1C)n(c(=O)n2C)C
• InChI: InChI=1S/C20H20N4O3/c1-12-9-15-16(23(3)20(26)22(15)2)11-14(12)24-8-7-21-19(24)13-5-6-18(27-4)17(25)10-13/h5-11,25H,1-4H3
• InChIKey: NBBJBCHVKFFZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-hydroxy-4-methoxyphenyl)-1H-imidazol-1-yl]-1,3,6-trimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-[2-(3-hydroxy-4-methoxyphenyl)imidazol-1-yl]-1,3,6-trimethyl-1,3-benzodiazol-2-one
• 别名: 5-[2-(3-hydroxy-4-methoxyphenyl)-1H-imidazol-1-yl]-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.471331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6447055
• LogD (pH = 7.4): 3.0609925
• Log P: 3.0755277
• 摩尔折射率: 122.7619 cm^3
• 极化性: 39.674255 Å^3
• 极化表面积: 70.83 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: 1
• Log P: 3.73
• LOG S: -5.04
• 极化表面积: 74.21 Å^2
• 可自由旋转的化学键: 3