1-[(4-ethylphenyl)methyl]-3-(2-hydroxypyridin-3-yl)-1-(2-methoxyethyl)urea

• ChemBase编号: 702733
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(Nc1c(nccc1)O)N(Cc1ccc(cc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccnc1O)Cc1ccc(cc1)CC
• InChI: InChI=1S/C18H23N3O3/c1-3-14-6-8-15(9-7-14)13-21(11-12-24-2)18(23)20-16-5-4-10-19-17(16)22/h4-10H,3,11-13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: OXDOXZMCZSZGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-3-(2-hydroxypyridin-3-yl)-1-(2-methoxyethyl)urea
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-3-(2-hydroxypyridin-3-yl)-1-(2-methoxyethyl)urea
• 别名: N-(4-ethylbenzyl)-N'-(2-hydroxypyridin-3-yl)-N-(2-methoxyethyl)urea

理论计算性质

JChem

• Acid pKa: 10.430576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0333853
• LogD (pH = 7.4): 3.0330734
• Log P: 3.0334702
• 摩尔折射率: 94.8269 cm^3
• 极化性: 35.472416 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.13
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7