1,3-diethyl-5-methyl-6-[2-(pyridin-4-yl)-1H-imidazol-1-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 743799
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(=O)n(c2c(n1CC)cc(c(n1c(ncc1)c1ccncc1)c2)C)CC
• Canonical SMILES: CCn1c(=O)n(c2c1cc(c(c2)C)n1ccnc1c1ccncc1)CC
• InChI: InChI=1S/C20H21N5O/c1-4-23-17-12-14(3)16(13-18(17)24(5-2)20(23)26)25-11-10-22-19(25)15-6-8-21-9-7-15/h6-13H,4-5H2,1-3H3
• InChIKey: RRFPEVAOIRBHSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl-5-methyl-6-[2-(pyridin-4-yl)-1H-imidazol-1-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-diethyl-5-methyl-6-[2-(pyridin-4-yl)imidazol-1-yl]-1,3-benzodiazol-2-one
• 别名: 1,3-diethyl-5-methyl-6-(2-pyridin-4-yl-1H-imidazol-1-yl)-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): 2.630629
• LogD (pH = 7.4): 3.0235052
• Log P: 3.0327077
• 摩尔折射率: 121.6581 cm^3
• 极化性: 39.350643 Å^3
• 极化表面积: 54.26 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: 3.93
• LOG S: -5.09
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 4