3,4-difluoro-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 766185
• 分子式: C17H18F2N2O2
• 平均质量: 320.3338264
• 单一同位素质量: 320.13363427
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)c1cc(c(cc1)F)F
• Canonical SMILES: CCC(N(C(=O)c1ccc(c(c1)F)F)Cc1ccccn1)CO
• InChI: InChI=1S/C17H18F2N2O2/c1-2-14(11-22)21(10-13-5-3-4-8-20-13)17(23)12-6-7-15(18)16(19)9-12/h3-9,14,22H,2,10-11H2,1H3
• InChIKey: JYUCWEXPMDCGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-difluoro-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3,4-difluoro-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3,4-difluoro-N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.093666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3762507
• LogD (pH = 7.4): 2.393683
• Log P: 2.3939102
• 摩尔折射率: 82.5312 cm^3
• 极化性: 31.074558 Å^3
• 极化表面积: 53.43 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: 1.99
• LOG S: -1.94
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6