1-(4-acetylphenyl)-3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methylurea

• ChemBase编号: 622773
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C17H24N2O4/c1-13(21)14-3-5-15(6-4-14)18-16(22)19(2)11-17(12-20)7-9-23-10-8-17/h3-6,20H,7-12H2,1-2H3,(H,18,22)
• InChIKey: DLZFDYKDBSOEHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetylphenyl)-3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methylurea
• IUPAC传统名: 1-(4-acetylphenyl)-3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methylurea
• 别名: N'-(4-acetylphenyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.882113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40142682
• LogD (pH = 7.4): 0.40142548
• Log P: 0.40142685
• 摩尔折射率: 89.2602 cm^3
• 极化性: 33.577347 Å^3
• 极化表面积: 78.87 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: 0.47
• LOG S: -1.94
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5