3-(2-ethyl-1H-1,3-benzodiazol-6-yl)-1-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]urea

• ChemBase编号: 451713
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c([nH]c2c1ccc(NC(=O)N(CC1CN(c3ccccc3)CC1)C)c2)CC
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C22H27N5O/c1-3-21-24-19-10-9-17(13-20(19)25-21)23-22(28)26(2)14-16-11-12-27(15-16)18-7-5-4-6-8-18/h4-10,13,16H,3,11-12,14-15H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: CGRALAQBHWYCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-1,3-benzodiazol-6-yl)-1-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 3-(2-ethyl-3H-1,3-benzodiazol-5-yl)-1-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]urea
• 别名: N'-(2-ethyl-1H-benzimidazol-6-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.249997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5389323
• LogD (pH = 7.4): 3.3810244
• Log P: 3.4101367
• 摩尔折射率: 113.437 cm^3
• 极化性: 43.491676 Å^3
• 极化表面积: 64.26 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: 2
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.24
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5