3-(4-methylphenyl)-1-(1,4-oxazepan-6-ylmethyl)urea

• ChemBase编号: 480817
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: C(=O)(Nc1ccc(cc1)C)NCC1CNCCOC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)NCC1CNCCOC1
• InChI: InChI=1S/C14H21N3O2/c1-11-2-4-13(5-3-11)17-14(18)16-9-12-8-15-6-7-19-10-12/h2-5,12,15H,6-10H2,1H3,(H2,16,17,18)
• InChIKey: BRQYJZYYGVCAPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-1-(1,4-oxazepan-6-ylmethyl)urea
• IUPAC传统名: 3-(4-methylphenyl)-1-(1,4-oxazepan-6-ylmethyl)urea
• 别名: N-(4-methylphenyl)-N'-(1,4-oxazepan-6-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.972347
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.097942
• LogD (pH = 7.4): -1.0625384
• Log P: 1.0853901
• 摩尔折射率: 75.8919 cm^3
• 极化性: 28.805826 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.91
• LOG S: -1.9
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3