2,3,6-trifluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 847665
• 分子式: C18H17F3N2O2
• 平均质量: 350.3349896
• 单一同位素质量: 350.12421245
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)c(c(ccc1F)F)F
• Canonical SMILES: Fc1ccc(c(c1C(=O)N(Cc1ccccn1)CC1CCCO1)F)F
• InChI: InChI=1S/C18H17F3N2O2/c19-14-6-7-15(20)17(21)16(14)18(24)23(11-13-5-3-9-25-13)10-12-4-1-2-8-22-12/h1-2,4,6-8,13H,3,5,9-11H2
• InChIKey: NUHAJCKMLLRUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trifluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 2,3,6-trifluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 2,3,6-trifluoro-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6885338
• LogD (pH = 7.4): 2.7059784
• Log P: 2.7062056
• 摩尔折射率: 85.7672 cm^3
• 极化性: 32.036007 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.59
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5