1-(1,4-dioxan-2-ylmethyl)-1-methyl-3-(2-phenylphenyl)urea

• ChemBase编号: 620348
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(Nc1c(c2ccccc2)cccc1)N(CC1OCCOC1)C
• Canonical SMILES: O=C(N(CC1COCCO1)C)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-21(13-16-14-23-11-12-24-16)19(22)20-18-10-6-5-9-17(18)15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3,(H,20,22)
• InChIKey: BVWUODLIQLQWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-1-methyl-3-(2-phenylphenyl)urea
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-1-methyl-3-(2-phenylphenyl)urea
• 别名: N'-biphenyl-2-yl-N-(1,4-dioxan-2-ylmethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.790554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7662792
• LogD (pH = 7.4): 2.7662776
• Log P: 2.7662792
• 摩尔折射率: 94.3155 cm^3
• 极化性: 37.158348 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.44
• LOG S: -3.66
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4