1-(4-methylphenyl)-3-{2-[4-(oxan-4-yl)morpholin-2-yl]ethyl}urea

• ChemBase编号: 735570
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(CC(OCC1)CCNC(=O)Nc1ccc(cc1)C)C1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)NCCC1OCCN(C1)C1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-15-2-4-16(5-3-15)21-19(23)20-9-6-18-14-22(10-13-25-18)17-7-11-24-12-8-17/h2-5,17-18H,6-14H2,1H3,(H2,20,21,23)
• InChIKey: VTYRLSGFUHRTTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-3-{2-[4-(oxan-4-yl)morpholin-2-yl]ethyl}urea
• IUPAC传统名: 1-(4-methylphenyl)-3-{2-[4-(oxan-4-yl)morpholin-2-yl]ethyl}urea
• 别名: N-(4-methylphenyl)-N'-{2-[4-(tetrahydro-2H-pyran-4-yl)morpholin-2-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.974635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9429958
• LogD (pH = 7.4): 0.8176095
• Log P: 1.495565
• 摩尔折射率: 99.6403 cm^3
• 极化性: 37.980457 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.54
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5