2-(2,3-difluorophenyl)-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 345135
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: N1(Cc2occc2)CC(CNC(=O)Cc2c(c(F)ccc2)F)CC1
• Canonical SMILES: O=C(Cc1cccc(c1F)F)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H20F2N2O2/c19-16-5-1-3-14(18(16)20)9-17(23)21-10-13-6-7-22(11-13)12-15-4-2-8-24-15/h1-5,8,13H,6-7,9-12H2,(H,21,23)
• InChIKey: ZXSKSDGSPLQMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-difluorophenyl)-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(2,3-difluorophenyl)-N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.626288
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6736637
• LogD (pH = 7.4): 1.0814201
• Log P: 2.1822462
• 摩尔折射率: 87.0901 cm^3
• 极化性: 32.901703 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: 1.58
• LOG S: -2.99
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6