3-[2-(2-fluorophenyl)ethyl]-1-(1,4-oxazepan-6-ylmethyl)urea

• ChemBase编号: 537321
• 分子式: C15H22FN3O2
• 平均质量: 295.3524832
• 单一同位素质量: 295.16960518
• SMILES: C(=O)(NCC1CNCCOC1)NCCc1c(F)cccc1
• Canonical SMILES: O=C(NCC1CNCCOC1)NCCc1ccccc1F
• InChI: InChI=1S/C15H22FN3O2/c16-14-4-2-1-3-13(14)5-6-18-15(20)19-10-12-9-17-7-8-21-11-12/h1-4,12,17H,5-11H2,(H2,18,19,20)
• InChIKey: PLVUBQXAZHAFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-(1,4-oxazepan-6-ylmethyl)urea
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-(1,4-oxazepan-6-ylmethyl)urea
• 别名: N-[2-(2-fluorophenyl)ethyl]-N'-(1,4-oxazepan-6-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 14.443261
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.4730957
• LogD (pH = 7.4): -1.4376917
• Log P: 0.7102365
• 摩尔折射率: 78.8763 cm^3
• 极化性: 30.422737 Å^3
• 极化表面积: 62.39 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: 3
• Log P: 0.57
• LOG S: -1.84
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5