1-(3-methoxy-4-methylphenyl)-3-[4-(oxolan-2-yl)butyl]urea

• ChemBase编号: 448848
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(Nc1cc(c(cc1)C)OC)NCCCCC1OCCC1
• Canonical SMILES: COc1cc(ccc1C)NC(=O)NCCCCC1CCCO1
• InChI: InChI=1S/C17H26N2O3/c1-13-8-9-14(12-16(13)21-2)19-17(20)18-10-4-3-6-15-7-5-11-22-15/h8-9,12,15H,3-7,10-11H2,1-2H3,(H2,18,19,20)
• InChIKey: LGRUNYDQFIWVFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxy-4-methylphenyl)-3-[4-(oxolan-2-yl)butyl]urea
• IUPAC传统名: 1-(3-methoxy-4-methylphenyl)-3-[4-(oxolan-2-yl)butyl]urea
• 别名: N-(3-methoxy-4-methylphenyl)-N'-[4-(tetrahydrofuran-2-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 13.5585165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.897317
• LogD (pH = 7.4): 2.8973167
• Log P: 2.897317
• 摩尔折射率: 88.3645 cm^3
• 极化性: 33.483128 Å^3
• 极化表面积: 59.59 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: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.92
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7