1-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 345231
• 分子式: C17H17F2N3O2
• 平均质量: 333.3325864
• 单一同位素质量: 333.12888324
• SMILES: c1(c(CNC(=O)C2(N)CCC2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)C1(N)CCC1
• InChI: InChI=1S/C17H17F2N3O2/c18-12-4-5-14(13(19)9-12)24-15-11(3-1-8-21-15)10-22-16(23)17(20)6-2-7-17/h1,3-5,8-9H,2,6-7,10,20H2,(H,22,23)
• InChIKey: BMPIVALYHHAUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}cyclobutane-1-carboxamide
• 别名: 1-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.311375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4278627
• LogD (pH = 7.4): 1.1543878
• Log P: 2.2944875
• 摩尔折射率: 84.0171 cm^3
• 极化性: 32.21195 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.46
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5