1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methyl-3-(2,4,6-trimethylphenyl)urea

• ChemBase编号: 344332
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(Nc1c(cc(cc1C)C)C)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1c(C)cc(cc1C)C)C
• InChI: InChI=1S/C18H28N2O3/c1-13-9-14(2)16(15(3)10-13)19-17(22)20(4)11-18(12-21)5-7-23-8-6-18/h9-10,21H,5-8,11-12H2,1-4H3,(H,19,22)
• InChIKey: SJQTWKRPIVMPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methyl-3-(2,4,6-trimethylphenyl)urea
• IUPAC传统名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methyl-3-(2,4,6-trimethylphenyl)urea
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N'-mesityl-N-methylurea

理论计算性质

JChem

• Acid pKa: 14.179534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3840435
• LogD (pH = 7.4): 2.3840435
• Log P: 2.3840435
• 摩尔折射率: 93.981 cm^3
• 极化性: 35.114132 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.22
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4