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

• ChemBase编号: 616563
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(Nc1c(cccc1CC)CC)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1c(CC)cccc1CC)C
• InChI: InChI=1S/C19H30N2O3/c1-4-15-7-6-8-16(5-2)17(15)20-18(23)21(3)13-19(14-22)9-11-24-12-10-19/h6-8,22H,4-5,9-14H2,1-3H3,(H,20,23)
• InChIKey: ROLGFURUOZEMOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.659139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7597594
• LogD (pH = 7.4): 2.7597592
• Log P: 2.7597594
• 摩尔折射率: 98.1418 cm^3
• 极化性: 37.029205 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.83
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6