1-(1,4-oxazepan-6-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)urea

• ChemBase编号: 643880
• 分子式: C15H31N3O2
• 平均质量: 285.42554
• 单一同位素质量: 285.24162725
• SMILES: C(=O)(NC(CC(C)(C)C)(C)C)NCC1CNCCOC1
• Canonical SMILES: O=C(NC(CC(C)(C)C)(C)C)NCC1CNCCOC1
• InChI: InChI=1S/C15H31N3O2/c1-14(2,3)11-15(4,5)18-13(19)17-9-12-8-16-6-7-20-10-12/h12,16H,6-11H2,1-5H3,(H2,17,18,19)
• InChIKey: ZREBMEHVHSHLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-oxazepan-6-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)urea
• IUPAC传统名: 1-(1,4-oxazepan-6-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)urea
• 别名: N-(1,4-oxazepan-6-ylmethyl)-N'-(1,1,3,3-tetramethylbutyl)urea

理论计算性质

JChem

• Acid pKa: 15.459882
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.0208154
• LogD (pH = 7.4): -0.9854117
• Log P: 1.1625172
• 摩尔折射率: 81.2466 cm^3
• 极化性: 32.1915 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: 1.31
• LOG S: -2.4
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5