3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

• ChemBase编号: 591994
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1cc(OCC(=C)C)ccc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1cccc(c1)OCC(=C)C)C
• InChI: InChI=1S/C19H28N2O4/c1-15(2)12-25-17-6-4-5-16(11-17)20-18(23)21(3)13-19(14-22)7-9-24-10-8-19/h4-6,11,22H,1,7-10,12-14H2,2-3H3,(H,20,23)
• InChIKey: GJAZZTTYYZIQTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.017416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6607192
• LogD (pH = 7.4): 1.6607182
• Log P: 1.6607192
• 摩尔折射率: 98.7653 cm^3
• 极化性: 37.625996 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.76
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7