N-[2-(furan-2-ylmethoxy)phenyl]-2-methylpyrrolidine-1-carboxamide

• ChemBase编号: 507122
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: C(=O)(N1C(CCC1)C)Nc1c(OCc2occc2)cccc1
• Canonical SMILES: CC1CCCN1C(=O)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C17H20N2O3/c1-13-6-4-10-19(13)17(20)18-15-8-2-3-9-16(15)22-12-14-7-5-11-21-14/h2-3,5,7-9,11,13H,4,6,10,12H2,1H3,(H,18,20)
• InChIKey: YNRGZBCGTYWKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethoxy)phenyl]-2-methylpyrrolidine-1-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethoxy)phenyl]-2-methylpyrrolidine-1-carboxamide
• 别名: N-[2-(2-furylmethoxy)phenyl]-2-methylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.850951
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7741835
• LogD (pH = 7.4): 2.7741692
• Log P: 2.7741838
• 摩尔折射率: 84.8176 cm^3
• 极化性: 31.960712 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4
• 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: -3.57
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4