1-(methoxymethyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]cyclobutane-1-carboxamide

• ChemBase编号: 649855
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C(=O)(C1(COC)CCC1)NC(Cc1ncccc1C)C
• Canonical SMILES: COCC1(CCC1)C(=O)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C16H24N2O2/c1-12-6-4-9-17-14(12)10-13(2)18-15(19)16(11-20-3)7-5-8-16/h4,6,9,13H,5,7-8,10-11H2,1-3H3,(H,18,19)
• InChIKey: LPJUMFGAWKFCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.497902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9621202
• LogD (pH = 7.4): 2.0894883
• Log P: 2.091404
• 摩尔折射率: 78.4826 cm^3
• 极化性: 30.779121 Å^3
• 极化表面积: 51.22 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: 1.48
• LOG S: -1.18
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6