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

• ChemBase编号: 604156
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(=O)n(c2c(n1C)ccc(Cn1c(c3n(ccn3)CC)ncc1)c2)C
• Canonical SMILES: CCn1ccnc1c1nccn1Cc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H20N6O/c1-4-23-9-7-19-16(23)17-20-8-10-24(17)12-13-5-6-14-15(11-13)22(3)18(25)21(14)2/h5-11H,4,12H2,1-3H3
• InChIKey: HMTGCCYEICFJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-{[2-(1-ethylimidazol-2-yl)imidazol-1-yl]methyl}-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-[(1'-ethyl-1H,1'H-2,2'-biimidazol-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): 1.8117074
• LogD (pH = 7.4): 1.9276776
• Log P: 1.9294164
• 摩尔折射率: 116.3578 cm^3
• 极化性: 35.628098 Å^3
• 极化表面积: 59.19 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: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.57
• 极化表面积: 62.57 Å^2
• 可自由旋转的化学键: 4