1-(3-acetylphenyl)-3-(oxolan-3-ylmethyl)urea

• ChemBase编号: 817718
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)NCC1COCC1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)NCC1COCC1
• InChI: InChI=1S/C14H18N2O3/c1-10(17)12-3-2-4-13(7-12)16-14(18)15-8-11-5-6-19-9-11/h2-4,7,11H,5-6,8-9H2,1H3,(H2,15,16,18)
• InChIKey: FPNOBKSTGAYZIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-acetylphenyl)-3-(oxolan-3-ylmethyl)urea
• IUPAC传统名: 1-(3-acetylphenyl)-3-(oxolan-3-ylmethyl)urea
• 别名: N-(3-acetylphenyl)-N'-(tetrahydrofuran-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.2747755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6775091
• LogD (pH = 7.4): 0.6775086
• Log P: 0.6775091
• 摩尔折射率: 73.4909 cm^3
• 极化性: 27.424894 Å^3
• 极化表面积: 67.43 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: 0.9
• LOG S: -1.88
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4