1-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 536286
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: N1(c2ccc(cc2)F)CC(CNC(=O)Nc2cc3C(=O)OCc3cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)OC2)NCC1CCN(C1)c1ccc(cc1)F
• InChI: InChI=1S/C20H20FN3O3/c21-15-2-5-17(6-3-15)24-8-7-13(11-24)10-22-20(26)23-16-4-1-14-12-27-19(25)18(14)9-16/h1-6,9,13H,7-8,10-12H2,(H2,22,23,26)
• InChIKey: UBRPNABJMFOEOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 1-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(3-oxo-1H-2-benzofuran-5-yl)urea
• 别名: N-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-N'-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.129007
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.729018
• LogD (pH = 7.4): 2.7734108
• Log P: 2.774008
• 摩尔折射率: 101.3585 cm^3
• 极化性: 37.10497 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.23
• LOG S: -3.8
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4