N-[(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 744719
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(CNC(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC(C1)CNC(=O)C
• InChI: InChI=1S/C18H24N4O2/c1-14(23)20-11-15-7-9-21(12-15)13-18-19-8-10-22(18)16-3-5-17(24-2)6-4-16/h3-6,8,10,15H,7,9,11-13H2,1-2H3,(H,20,23)
• InChIKey: IGARTFWYWJZEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}pyrrolidin-3-yl)methyl]acetamide
• 别名: N-[(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.687049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1500543
• LogD (pH = 7.4): 0.38930503
• Log P: 0.6809155
• 摩尔折射率: 103.2831 cm^3
• 极化性: 36.66389 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6