1-(3-chloro-4-fluorophenyl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 583219
• 分子式: C15H21ClFN3O2
• 平均质量: 329.7975432
• 单一同位素质量: 329.13063283
• SMILES: C(=O)(Nc1cc(c(cc1)F)Cl)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H21ClFN3O2/c1-22-7-6-20-5-4-11(10-20)9-18-15(21)19-12-2-3-14(17)13(16)8-12/h2-3,8,11H,4-7,9-10H2,1H3,(H2,18,19,21)
• InChIKey: OUFVFKHZUGVXLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorophenyl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(3-chloro-4-fluorophenyl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(3-chloro-4-fluorophenyl)-N'-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.567838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2684028
• LogD (pH = 7.4): 0.36431873
• Log P: 1.8852527
• 摩尔折射率: 86.1284 cm^3
• 极化性: 32.35872 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.08
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6