1-(methoxymethyl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 519509
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)C2(COC)CCC2)cccc1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C18H23N3O2/c1-14-19-10-11-21(14)16-7-4-3-6-15(16)12-20-17(22)18(13-23-2)8-5-9-18/h3-4,6-7,10-11H,5,8-9,12-13H2,1-2H3,(H,20,22)
• InChIKey: XLGFEGFADAIYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.532095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99521345
• LogD (pH = 7.4): 1.8132277
• Log P: 1.9468247
• 摩尔折射率: 99.3914 cm^3
• 极化性: 35.078274 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.23
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6