2,4-difluoro-N-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 706003
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c1(C(=O)NCC2CN(Cc3onc(c3)C)CC2)c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)NCC1CCN(C1)Cc1onc(c1)C
• InChI: InChI=1S/C17H19F2N3O2/c1-11-6-14(24-21-11)10-22-5-4-12(9-22)8-20-17(23)15-3-2-13(18)7-16(15)19/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,20,23)
• InChIKey: GFMAECOMYWZUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-N-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 2,4-difluoro-N-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 2,4-difluoro-N-({1-[(3-methylisoxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.079508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8919932
• LogD (pH = 7.4): 0.870062
• Log P: 1.5577508
• 摩尔折射率: 86.5588 cm^3
• 极化性: 31.794098 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 1.44
• LOG S: -2.88
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5