N-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-2,6-difluorobenzamide

• ChemBase编号: 591014
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: c1(C(=O)NCC2CN(Cc3oc(c(c3)C)C)CC2)c(F)cccc1F
• Canonical SMILES: O=C(c1c(F)cccc1F)NCC1CCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C19H22F2N2O2/c1-12-8-15(25-13(12)2)11-23-7-6-14(10-23)9-22-19(24)18-16(20)4-3-5-17(18)21/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,22,24)
• InChIKey: JADKHFSLNHJUMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-2,6-difluorobenzamide
• IUPAC传统名: N-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-2,6-difluorobenzamide
• 别名: N-({1-[(4,5-dimethyl-2-furyl)methyl]pyrrolidin-3-yl}methyl)-2,6-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 11.716823
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 7.328842E-4
• LogD (pH = 7.4): 1.7429769
• Log P: 2.9150634
• 摩尔折射率: 93.2296 cm^3
• 极化性: 34.382977 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 2.1
• LOG S: -3.53
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5