3-cyclopentaneamido-N,4-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 821542
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc(NC(=O)C2CCCC2)c(cc1)C)C
• Canonical SMILES: O=C(C1CCCC1)Nc1cc(ccc1C)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-8-9-16(12-17(14)22-19(25)15-6-4-5-7-15)20(26)24(3)13-18-21-10-11-23(18)2/h8-12,15H,4-7,13H2,1-3H3,(H,22,25)
• InChIKey: FGFJVNRILHUKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-N,4-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 3-cyclopentaneamido-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
• 别名: 3-[(cyclopentylcarbonyl)amino]-N,4-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.791147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0454252
• LogD (pH = 7.4): 2.576478
• Log P: 2.594149
• 摩尔折射率: 103.2263 cm^3
• 极化性: 38.29614 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.45
• LOG S: -3.02
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5