1-[(4-hydroxyazepan-4-yl)methyl]-3-phenylurea

• ChemBase编号: 543251
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: C(=O)(Nc1ccccc1)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(Nc1ccccc1)NCC1(O)CCNCCC1
• InChI: InChI=1S/C14H21N3O2/c18-13(17-12-5-2-1-3-6-12)16-11-14(19)7-4-9-15-10-8-14/h1-3,5-6,15,19H,4,7-11H2,(H2,16,17,18)
• InChIKey: PEGQZDCHPUIUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxyazepan-4-yl)methyl]-3-phenylurea
• IUPAC传统名: 1-[(4-hydroxyazepan-4-yl)methyl]-3-phenylurea
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-N'-phenylurea

理论计算性质

JChem

• Acid pKa: 13.505876
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -2.7110698
• LogD (pH = 7.4): -1.8621037
• Log P: 0.4958743
• 摩尔折射率: 75.4773 cm^3
• 极化性: 28.810776 Å^3
• 极化表面积: 73.39 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: 4
• Log P: 0.76
• LOG S: -1.77
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3