1-(methoxymethyl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]cyclobutane-1-carboxamide

• ChemBase编号: 580881
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(NC(c1ccc(cc1)C)c1ccncc1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NC(c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C20H24N2O2/c1-15-4-6-16(7-5-15)18(17-8-12-21-13-9-17)22-19(23)20(14-24-2)10-3-11-20/h4-9,12-13,18H,3,10-11,14H2,1-2H3,(H,22,23)
• InChIKey: RXAUHTBVXGCQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.103632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0342999
• LogD (pH = 7.4): 3.1390212
• Log P: 3.1405845
• 摩尔折射率: 94.1694 cm^3
• 极化性: 36.68589 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: 2.38
• LOG S: -2.3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6