N-[4-(2-fluorophenoxy)phenyl]-3-(N-methylacetamido)pyrrolidine-1-carboxamide

• ChemBase编号: 439902
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: C(=O)(N1CC(N(C(=O)C)C)CC1)Nc1ccc(Oc2c(F)cccc2)cc1
• Canonical SMILES: CC(=O)N(C1CCN(C1)C(=O)Nc1ccc(cc1)Oc1ccccc1F)C
• InChI: InChI=1S/C20H22FN3O3/c1-14(25)23(2)16-11-12-24(13-16)20(26)22-15-7-9-17(10-8-15)27-19-6-4-3-5-18(19)21/h3-10,16H,11-13H2,1-2H3,(H,22,26)
• InChIKey: BYRNVUMOJYPJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-3-(N-methylacetamido)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-3-(N-methylacetamido)pyrrolidine-1-carboxamide
• 别名: 3-[acetyl(methyl)amino]-N-[4-(2-fluorophenoxy)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8631525
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1614926
• LogD (pH = 7.4): 2.1614926
• Log P: 2.1614926
• 摩尔折射率: 100.7052 cm^3
• 极化性: 37.88992 Å^3
• 极化表面积: 61.88 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: 1.68
• LOG S: -3.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4