1-amino-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)cyclobutane-1-carboxamide

• ChemBase编号: 433892
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: C(c1cc(Oc2c(CNC(=O)C3(N)CCC3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1(N)CCC1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c19-18(20,21)13-5-1-6-14(10-13)26-15-12(4-2-9-23-15)11-24-16(25)17(22)7-3-8-17/h1-2,4-6,9-10H,3,7-8,11,22H2,(H,24,25)
• InChIKey: MXQYFHYPXSZOEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.200124
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16460137
• LogD (pH = 7.4): 1.746859
• Log P: 2.8869321
• 摩尔折射率: 89.558 cm^3
• 极化性: 33.890472 Å^3
• 极化表面积: 77.24 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: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.39
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5