N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-(1-methyl-1H-imidazol-2-yl)benzamide

• ChemBase编号: 786072
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c2c(C(=O)NCC3(CO)CCCC3)cccc2)n(ccn1)C
• Canonical SMILES: OCC1(CCCC1)CNC(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C18H23N3O2/c1-21-11-10-19-16(21)14-6-2-3-7-15(14)17(23)20-12-18(13-22)8-4-5-9-18/h2-3,6-7,10-11,22H,4-5,8-9,12-13H2,1H3,(H,20,23)
• InChIKey: QGKMQARJSDHPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-(1-methyl-1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-(1-methylimidazol-2-yl)benzamide
• 别名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-(1-methyl-1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.762187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.451694
• LogD (pH = 7.4): 1.9304365
• Log P: 1.9444828
• 摩尔折射率: 100.303 cm^3
• 极化性: 34.784298 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 0.45
• LOG S: -1.87
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5