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

• ChemBase编号: 561466
• 分子式: C15H22ClN3O2
• 平均质量: 311.80708
• 单一同位素质量: 311.14005464
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)C)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)NCC1(O)CCNCCC1
• InChI: InChI=1S/C15H22ClN3O2/c1-11-12(16)4-2-5-13(11)19-14(20)18-10-15(21)6-3-8-17-9-7-15/h2,4-5,17,21H,3,6-10H2,1H3,(H2,18,19,20)
• InChIKey: NXUFNRRQQCQJBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.400208
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.5936036
• LogD (pH = 7.4): -0.744637
• Log P: 1.6133404
• 摩尔折射率: 85.3233 cm^3
• 极化性: 32.461388 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: 2.28
• LOG S: -3.42
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3