1-ethyl-1-[2-(2-methylphenoxy)ethyl]-3-(6-methylpyridin-3-yl)urea

• ChemBase编号: 525541
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(Nc1cnc(cc1)C)N(CCOc1c(C)cccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(nc1)C)CCOc1ccccc1C
• InChI: InChI=1S/C18H23N3O2/c1-4-21(11-12-23-17-8-6-5-7-14(17)2)18(22)20-16-10-9-15(3)19-13-16/h5-10,13H,4,11-12H2,1-3H3,(H,20,22)
• InChIKey: SUASSUFCJPDPOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-[2-(2-methylphenoxy)ethyl]-3-(6-methylpyridin-3-yl)urea
• IUPAC传统名: 1-ethyl-1-[2-(2-methylphenoxy)ethyl]-3-(6-methylpyridin-3-yl)urea
• 别名: N-ethyl-N-[2-(2-methylphenoxy)ethyl]-N'-(6-methylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.31776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6483302
• LogD (pH = 7.4): 2.7512362
• Log P: 2.7527394
• 摩尔折射率: 92.1677 cm^3
• 极化性: 34.770103 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.38
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6