1-[(4-hydroxyazepan-4-yl)methyl]-3-(2-phenoxyphenyl)urea

• ChemBase编号: 648007
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1c(Oc2ccccc2)cccc1)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(Nc1ccccc1Oc1ccccc1)NCC1(O)CCNCCC1
• InChI: InChI=1S/C20H25N3O3/c24-19(22-15-20(25)11-6-13-21-14-12-20)23-17-9-4-5-10-18(17)26-16-7-2-1-3-8-16/h1-5,7-10,21,25H,6,11-15H2,(H2,22,23,24)
• InChIKey: STSJJNJLCKHEGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxyazepan-4-yl)methyl]-3-(2-phenoxyphenyl)urea
• IUPAC传统名: 1-[(4-hydroxyazepan-4-yl)methyl]-3-(2-phenoxyphenyl)urea
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-N'-(2-phenoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.869921
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.2107722
• LogD (pH = 7.4): -0.36171204
• Log P: 1.9961615
• 摩尔折射率: 101.7181 cm^3
• 极化性: 39.137093 Å^3
• 极化表面积: 82.62 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: 4
• 质子供体: 4
• Log P: 2.73
• LOG S: -4.12
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5