1-(2-chloro-5-methylphenyl)-3-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]urea

• ChemBase编号: 359383
• 分子式: C15H22ClN3O2
• 平均质量: 311.80708
• 单一同位素质量: 311.14005464
• SMILES: C(=O)(Nc1c(ccc(c1)C)Cl)NCC(CN1CCCC1)O
• Canonical SMILES: OC(CN1CCCC1)CNC(=O)Nc1cc(C)ccc1Cl
• InChI: InChI=1S/C15H22ClN3O2/c1-11-4-5-13(16)14(8-11)18-15(21)17-9-12(20)10-19-6-2-3-7-19/h4-5,8,12,20H,2-3,6-7,9-10H2,1H3,(H2,17,18,21)
• InChIKey: OSIOLHOBUPVNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-5-methylphenyl)-3-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]urea
• IUPAC传统名: 1-(2-chloro-5-methylphenyl)-3-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]urea
• 别名: N-(2-chloro-5-methylphenyl)-N'-(2-hydroxy-3-pyrrolidin-1-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 12.181333
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1086538
• LogD (pH = 7.4): 0.54641086
• Log P: 2.0126598
• 摩尔折射率: 85.863 cm^3
• 极化性: 32.470848 Å^3
• 极化表面积: 64.6 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: 3.16
• LOG S: -4.17
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5