N,2-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 564840
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c([nH]c2c1cc(C(=O)N(CC1CN(c3ccccc3)CC1)C)cc2)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc([nH]2)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-15-22-19-9-8-17(12-20(19)23-15)21(26)24(2)13-16-10-11-25(14-16)18-6-4-3-5-7-18/h3-9,12,16H,10-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: VMDBMYRTLURHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: N,2-dimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.205821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2212446
• LogD (pH = 7.4): 2.6486106
• Log P: 2.6560762
• 摩尔折射率: 104.3488 cm^3
• 极化性: 40.316566 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.11
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4