N-({1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-difluoroacetamide

• ChemBase编号: 737725
• 分子式: C18H22F2N2O2
• 平均质量: 336.3762864
• 单一同位素质量: 336.16493439
• SMILES: c1(c(oc2c1cccc2)CC)CN1CC(CNC(=O)C(F)F)CC1
• Canonical SMILES: CCc1oc2c(c1CN1CCC(C1)CNC(=O)C(F)F)cccc2
• InChI: InChI=1S/C18H22F2N2O2/c1-2-15-14(13-5-3-4-6-16(13)24-15)11-22-8-7-12(10-22)9-21-18(23)17(19)20/h3-6,12,17H,2,7-11H2,1H3,(H,21,23)
• InChIKey: RSPRRCMJJMZGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-difluoroacetamide
• IUPAC传统名: N-({1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-difluoroacetamide
• 别名: N-({1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-difluoroacetamide

理论计算性质

JChem

• Acid pKa: 9.079108
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.065792
• LogD (pH = 7.4): 0.27370197
• Log P: 1.7662795
• 摩尔折射率: 88.1981 cm^3
• 极化性: 34.44641 Å^3
• 极化表面积: 45.48 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: 2.55
• LOG S: -3.83
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5