1-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-(oxolan-2-yl)butyl]urea

• ChemBase编号: 638127
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: c1(NC(=O)NCCCCC2OCCC2)c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)NCCCCC1CCCO1)C
• InChI: InChI=1S/C17H25ClN2O3/c1-12-10-15(16(22-2)11-14(12)18)20-17(21)19-8-4-3-6-13-7-5-9-23-13/h10-11,13H,3-9H2,1-2H3,(H2,19,20,21)
• InChIKey: ZAERXMDVGVDBCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-(oxolan-2-yl)butyl]urea
• IUPAC传统名: 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-(oxolan-2-yl)butyl]urea
• 别名: N-(4-chloro-2-methoxy-5-methylphenyl)-N'-[4-(tetrahydrofuran-2-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 11.9813795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5013614
• LogD (pH = 7.4): 3.5013509
• Log P: 3.5013616
• 摩尔折射率: 93.1693 cm^3
• 极化性: 35.375828 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: 3.78
• LOG S: -4.91
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7