1-[3-(4-fluorophenyl)phenyl]-3-[2-(morpholin-4-yl)ethyl]urea

• ChemBase编号: 635252
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C(=O)(Nc1cc(c2ccc(cc2)F)ccc1)NCCN1CCOCC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1ccc(cc1)F)NCCN1CCOCC1
• InChI: InChI=1S/C19H22FN3O2/c20-17-6-4-15(5-7-17)16-2-1-3-18(14-16)22-19(24)21-8-9-23-10-12-25-13-11-23/h1-7,14H,8-13H2,(H2,21,22,24)
• InChIKey: KVOXOBLVQCBIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)phenyl]-3-[2-(morpholin-4-yl)ethyl]urea
• IUPAC传统名: 1-[3-(4-fluorophenyl)phenyl]-3-[2-(morpholin-4-yl)ethyl]urea
• 别名: N-(4'-fluorobiphenyl-3-yl)-N'-(2-morpholin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.434009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9365324
• LogD (pH = 7.4): 2.6662414
• Log P: 2.691158
• 摩尔折射率: 96.9406 cm^3
• 极化性: 37.62933 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.89
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5