1-(furan-2-ylmethyl)-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 383682
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)Cc1occc1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1Cc1ccco1
• InChI: InChI=1S/C23H24N2O3/c1-27-18-12-10-17(11-13-18)20-7-2-3-8-21(20)24-23(26)22-9-4-14-25(22)16-19-6-5-15-28-19/h2-3,5-8,10-13,15,22H,4,9,14,16H2,1H3,(H,24,26)
• InChIKey: MPKPDTJMTWRHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(2-furylmethyl)-N-(4'-methoxy-2-biphenylyl)prolinamide

理论计算性质

JChem

• Acid pKa: 12.79714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.180635
• LogD (pH = 7.4): 3.7334569
• Log P: 3.9944823
• 摩尔折射率: 110.2392 cm^3
• 极化性: 43.308372 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.62
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5