1-[2-(4-fluorophenoxy)pyridin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

• ChemBase编号: 353426
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(c(NC(=O)NCCCN2C(=O)CCC2)cccn1)Oc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1cccnc1Oc1ccc(cc1)F)NCCCN1CCCC1=O
• InChI: InChI=1S/C19H21FN4O3/c20-14-6-8-15(9-7-14)27-18-16(4-1-10-21-18)23-19(26)22-11-3-13-24-12-2-5-17(24)25/h1,4,6-10H,2-3,5,11-13H2,(H2,22,23,26)
• InChIKey: VXDXGTZUASLQFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenoxy)pyridin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
• IUPAC传统名: 1-[2-(4-fluorophenoxy)pyridin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
• 别名: N-[2-(4-fluorophenoxy)pyridin-3-yl]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.0811825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.653333
• LogD (pH = 7.4): 1.6532762
• Log P: 1.6533625
• 摩尔折射率: 99.1592 cm^3
• 极化性: 37.032387 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.62
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7