N,N-dimethyl-2-{[(3-methylphenyl)methyl]amino}-1-propyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 322571
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(nc2c(n1CCC)ccc(C(=O)N(C)C)c2)NCc1cc(ccc1)C
• Canonical SMILES: CCCn1c(NCc2cccc(c2)C)nc2c1ccc(c2)C(=O)N(C)C
• InChI: InChI=1S/C21H26N4O/c1-5-11-25-19-10-9-17(20(26)24(3)4)13-18(19)23-21(25)22-14-16-8-6-7-15(2)12-16/h6-10,12-13H,5,11,14H2,1-4H3,(H,22,23)
• InChIKey: JQGGVELOAQCAED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5146034
• LogD (pH = 7.4): 4.040745
• Log P: 4.0554256
• 摩尔折射率: 107.3305 cm^3
• 极化性: 40.96165 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6