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

• ChemBase编号: 622272
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: C1(C(=O)NCCNc2cnccc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C14H21N3O2/c1-19-11-14(5-3-6-14)13(18)17-9-8-16-12-4-2-7-15-10-12/h2,4,7,10,16H,3,5-6,8-9,11H2,1H3,(H,17,18)
• InChIKey: LGONKOXMJMGRAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11645983
• LogD (pH = 7.4): 0.38756648
• Log P: 0.39294884
• 摩尔折射率: 74.5156 cm^3
• 极化性: 28.323328 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.53
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7