N-[(4-hydroxyphenyl)methyl]-1-(methoxymethyl)-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide

• ChemBase编号: 619800
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(N(Cc1ccc(cc1)O)Cc1ccncc1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1ccncc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H24N2O3/c1-25-15-20(9-2-10-20)19(24)22(14-17-7-11-21-12-8-17)13-16-3-5-18(23)6-4-16/h3-8,11-12,23H,2,9-10,13-15H2,1H3
• InChIKey: CVHFCDADQALLSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.488863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3778622
• LogD (pH = 7.4): 2.4823828
• Log P: 2.4875069
• 摩尔折射率: 96.3356 cm^3
• 极化性: 37.365845 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -0.75
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7