N-(4-{1-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1H-imidazol-2-yl}phenyl)acetamide

• ChemBase编号: 673985
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(=O)n(c2c(n1C)ccc(Cn1c(ncc1)c1ccc(NC(=O)C)cc1)c2)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1Cc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C21H21N5O2/c1-14(27)23-17-7-5-16(6-8-17)20-22-10-11-26(20)13-15-4-9-18-19(12-15)25(3)21(28)24(18)2/h4-12H,13H2,1-3H3,(H,23,27)
• InChIKey: IPENBIKXIFGBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1H-imidazol-2-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]imidazol-2-yl}phenyl)acetamide
• 别名: N-(4-{1-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1H-imidazol-2-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.004406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7388554
• LogD (pH = 7.4): 2.3067546
• Log P: 2.3275678
• 摩尔折射率: 118.6553 cm^3
• 极化性: 40.74986 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.82
• LOG S: -3.49
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 4