2-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 427254
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c([nH]c2c1cc(C(=O)NCC1CN(Cc3c(C)cccc3)CC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C22H26N4O/c1-15-5-3-4-6-19(15)14-26-10-9-17(13-26)12-23-22(27)18-7-8-20-21(11-18)25-16(2)24-20/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: QLNOLOSNXNQFCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-methyl-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.214485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8289537
• LogD (pH = 7.4): 0.8775627
• Log P: 2.7791746
• 摩尔折射率: 108.6074 cm^3
• 极化性: 42.47667 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.01
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5