N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 652653
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(cnc1)CCOC)CNC(=O)C1(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: COCCn1cncc1CNC(=O)C1(CCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H28N4O2/c1-16-5-7-17(8-6-16)23-20(9-3-4-10-20)19(25)22-14-18-13-21-15-24(18)11-12-26-2/h5-8,13,15,23H,3-4,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: JXMDOUSBCIUFAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.91276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6667478
• LogD (pH = 7.4): 2.1082466
• Log P: 2.139716
• 摩尔折射率: 103.9346 cm^3
• 极化性: 39.14557 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.44
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8