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

• ChemBase编号: 343008
• 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)NCC1CNCCOC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1ccc(cc1)F)NCC1CNCCOC1
• InChI: InChI=1S/C19H22FN3O2/c20-17-6-4-15(5-7-17)16-2-1-3-18(10-16)23-19(24)22-12-14-11-21-8-9-25-13-14/h1-7,10,14,21H,8-9,11-13H2,(H2,22,23,24)
• InChIKey: BESNFFVKMIHKKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.439538
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.8214359
• LogD (pH = 7.4): 0.21396871
• Log P: 2.361896
• 摩尔折射率: 96.2033 cm^3
• 极化性: 37.62933 Å^3
• 极化表面积: 62.39 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: 3
• Log P: 2.14
• LOG S: -3.53
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4