N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 627508
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(c(CNC(=O)C2(COC)CCC2)cccn1)N(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C15H23N3O2/c1-18(2)13-12(6-4-9-16-13)10-17-14(19)15(11-20-3)7-5-8-15/h4,6,9H,5,7-8,10-11H2,1-3H3,(H,17,19)
• InChIKey: WUDYMHVERFKFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.376488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7994713
• LogD (pH = 7.4): 1.5169482
• Log P: 1.5454243
• 摩尔折射率: 79.5875 cm^3
• 极化性: 30.156847 Å^3
• 极化表面积: 54.46 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: 0.51
• LOG S: -1.66
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6