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

• ChemBase编号: 337193
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)c2cc(c(cc2)O)C)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H24N4O2/c1-12-7-15(3-4-17(12)23)18(24)20-8-14-5-6-22(10-14)11-16-9-19-13(2)21-16/h3-4,7,9,14,23H,5-6,8,10-11H2,1-2H3,(H,19,21)(H,20,24)
• InChIKey: GSFBZGPEVKRXHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.880315
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.95450044
• LogD (pH = 7.4): 0.61456555
• Log P: 0.8943312
• 摩尔折射率: 94.1104 cm^3
• 极化性: 35.54962 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 0.23
• LOG S: -2.52
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5