1-[2-(4-ethylmorpholin-2-yl)ethyl]-3-(2-methoxy-5-methylphenyl)urea

• ChemBase编号: 660544
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C(=O)(Nc1c(ccc(c1)C)OC)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)Nc1cc(C)ccc1OC
• InChI: InChI=1S/C17H27N3O3/c1-4-20-9-10-23-14(12-20)7-8-18-17(21)19-15-11-13(2)5-6-16(15)22-3/h5-6,11,14H,4,7-10,12H2,1-3H3,(H2,18,19,21)
• InChIKey: PTUICVIPJZRNOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-ethylmorpholin-2-yl)ethyl]-3-(2-methoxy-5-methylphenyl)urea
• IUPAC传统名: 1-[2-(4-ethylmorpholin-2-yl)ethyl]-3-(2-methoxy-5-methylphenyl)urea
• 别名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-N'-(2-methoxy-5-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 12.003066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22484142
• LogD (pH = 7.4): 1.3982909
• Log P: 1.7335156
• 摩尔折射率: 92.3766 cm^3
• 极化性: 35.01188 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 1.87
• LOG S: -3.14
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6