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

• ChemBase编号: 508590
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C(=O)(Nc1c(cc(cc1)OC)C)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C17H27N3O3/c1-4-20-9-10-23-15(12-20)7-8-18-17(21)19-16-6-5-14(22-3)11-13(16)2/h5-6,11,15H,4,7-10,12H2,1-3H3,(H2,18,19,21)
• InChIKey: OSVBUFAFYZAPRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.441296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22484154
• LogD (pH = 7.4): 1.3983009
• Log P: 1.7335156
• 摩尔折射率: 92.3766 cm^3
• 极化性: 35.01087 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: 1.61
• LOG S: -2.92
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6