N-{[4-(aminomethyl)phenyl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 643877
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: C1(C(=O)NCc2ccc(cc2)CN)(COC)CCC1
• Canonical SMILES: NCc1ccc(cc1)CNC(=O)C1(CCC1)COC
• InChI: InChI=1S/C15H22N2O2/c1-19-11-15(7-2-8-15)14(18)17-10-13-5-3-12(9-16)4-6-13/h3-6H,2,7-11,16H2,1H3,(H,17,18)
• InChIKey: ZUYPXKOKDBBZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(aminomethyl)phenyl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{[4-(aminomethyl)phenyl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[4-(aminomethyl)benzyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.650894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.80142
• LogD (pH = 7.4): -0.8613116
• Log P: 1.1863638
• 摩尔折射率: 75.4757 cm^3
• 极化性: 29.591867 Å^3
• 极化表面积: 64.35 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: 0.98
• LOG S: -1.95
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 6