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

• ChemBase编号: 485487
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1cc(N(C)C)ccc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1cccc(c1)N(C)C)C
• InChI: InChI=1S/C17H27N3O3/c1-19(2)15-6-4-5-14(11-15)18-16(22)20(3)12-17(13-21)7-9-23-10-8-17/h4-6,11,21H,7-10,12-13H2,1-3H3,(H,18,22)
• InChIKey: GLCLIIMKAZKGPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.318192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93036366
• LogD (pH = 7.4): 0.95154583
• Log P: 0.9518232
• 摩尔折射率: 93.286 cm^3
• 极化性: 34.650105 Å^3
• 极化表面积: 65.04 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: 3
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.43
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5