3-[(5-methylfuran-2-yl)methyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 752029
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C(=O)(Nc1ccc(OCC2OCCC2)cc1)NCc1oc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCO1)NCc1ccc(o1)C
• InChI: InChI=1S/C18H22N2O4/c1-13-4-7-16(24-13)11-19-18(21)20-14-5-8-15(9-6-14)23-12-17-3-2-10-22-17/h4-9,17H,2-3,10-12H2,1H3,(H2,19,20,21)
• InChIKey: PHJVQYOUUAIILK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methylfuran-2-yl)methyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[(5-methylfuran-2-yl)methyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[(5-methyl-2-furyl)methyl]-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.150636
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3462856
• LogD (pH = 7.4): 2.3462856
• Log P: 2.3462856
• 摩尔折射率: 91.3655 cm^3
• 极化性: 34.435215 Å^3
• 极化表面积: 72.73 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: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.3
• 极化表面积: 72.73 Å^2
• 可自由旋转的化学键: 6