1-cyclohexanecarbonyl-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 595125
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCc2n(cnc2)CCOC)CCC1
• Canonical SMILES: COCCn1cncc1CNC(=O)C1CCCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C19H30N4O3/c1-26-11-10-22-14-20-12-16(22)13-21-18(24)17-8-5-9-23(17)19(25)15-6-3-2-4-7-15/h12,14-15,17H,2-11,13H2,1H3,(H,21,24)
• InChIKey: VMKYACNGDIMYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.864183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2737227
• LogD (pH = 7.4): 0.71428376
• Log P: 0.7457413
• 摩尔折射率: 98.9364 cm^3
• 极化性: 38.207825 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.34
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7