3-[(2-methylphenyl)methyl]-1-(1,4-oxazepan-6-ylmethyl)urea

• ChemBase编号: 779433
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C(=O)(NCc1c(C)cccc1)NCC1CNCCOC1
• Canonical SMILES: O=C(NCc1ccccc1C)NCC1CNCCOC1
• InChI: InChI=1S/C15H23N3O2/c1-12-4-2-3-5-14(12)10-18-15(19)17-9-13-8-16-6-7-20-11-13/h2-5,13,16H,6-11H2,1H3,(H2,17,18,19)
• InChIKey: ZZYJLBNWQKKSQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.229411
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.3910375
• LogD (pH = 7.4): -1.3556341
• Log P: 0.79229474
• 摩尔折射率: 78.9461 cm^3
• 极化性: 30.656143 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: 0.56
• LOG S: -1.7
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4