2-(2,5-dimethylphenoxy)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}propanamide

• ChemBase编号: 505516
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: c1(OC(C(=O)NCC2(CO)CCC2)C)c(ccc(c1)C)C
• Canonical SMILES: OCC1(CCC1)CNC(=O)C(Oc1cc(C)ccc1C)C
• InChI: InChI=1S/C17H25NO3/c1-12-5-6-13(2)15(9-12)21-14(3)16(20)18-10-17(11-19)7-4-8-17/h5-6,9,14,19H,4,7-8,10-11H2,1-3H3,(H,18,20)
• InChIKey: YLFXCBMUEIPBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.890019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.628274
• LogD (pH = 7.4): 2.628274
• Log P: 2.628274
• 摩尔折射率: 82.6168 cm^3
• 极化性: 32.206963 Å^3
• 极化表面积: 58.56 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: 2
• Log P: 3.06
• LOG S: -3.94
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6