3-ethyl-1-({1-[(5-hydroxy-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 502601
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(CN2CC(CNC(=O)NCC)CC2)c(ccc(c1)O)OC
• Canonical SMILES: CCNC(=O)NCC1CCN(C1)Cc1cc(O)ccc1OC
• InChI: InChI=1S/C16H25N3O3/c1-3-17-16(21)18-9-12-6-7-19(10-12)11-13-8-14(20)4-5-15(13)22-2/h4-5,8,12,20H,3,6-7,9-11H2,1-2H3,(H2,17,18,21)
• InChIKey: SCNHUGRKHQYYOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-({1-[(5-hydroxy-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 3-ethyl-1-({1-[(5-hydroxy-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-ethyl-N'-{[1-(5-hydroxy-2-methoxybenzyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 9.838785
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5838505
• LogD (pH = 7.4): 0.1644574
• Log P: 0.6938125
• 摩尔折射率: 86.3106 cm^3
• 极化性: 33.169888 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.47
• LOG S: -1.26
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6