1-[3-(aminomethyl)phenyl]-3-(2-ethyl-2,5-dihydroxypentyl)urea

• ChemBase编号: 332110
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: C(=O)(Nc1cc(CN)ccc1)NCC(O)(CC)CCCO
• Canonical SMILES: OCCCC(CNC(=O)Nc1cccc(c1)CN)(CC)O
• InChI: InChI=1S/C15H25N3O3/c1-2-15(21,7-4-8-19)11-17-14(20)18-13-6-3-5-12(9-13)10-16/h3,5-6,9,19,21H,2,4,7-8,10-11,16H2,1H3,(H2,17,18,20)
• InChIKey: VCBQHNUQKZROBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(aminomethyl)phenyl]-3-(2-ethyl-2,5-dihydroxypentyl)urea
• IUPAC传统名: 1-[3-(aminomethyl)phenyl]-3-(2-ethyl-2,5-dihydroxypentyl)urea
• 别名: N-[3-(aminomethyl)phenyl]-N'-(2-ethyl-2,5-dihydroxypentyl)urea

理论计算性质

JChem

• Acid pKa: 13.434065
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): -2.644492
• LogD (pH = 7.4): -1.4121517
• Log P: 0.28683966
• 摩尔折射率: 83.8948 cm^3
• 极化性: 32.00221 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 5
• Log P: -0.1
• LOG S: -2.58
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 8