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

• ChemBase编号: 513411
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(oc(cc1)C)c1c(NC(=O)N(CC2COCC2)C)cccc1
• Canonical SMILES: O=C(N(CC1COCC1)C)Nc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C18H22N2O3/c1-13-7-8-17(23-13)15-5-3-4-6-16(15)19-18(21)20(2)11-14-9-10-22-12-14/h3-8,14H,9-12H2,1-2H3,(H,19,21)
• InChIKey: PRNQFIMLMRDCRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.361909
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.250571
• LogD (pH = 7.4): 2.2505665
• Log P: 2.250571
• 摩尔折射率: 90.6616 cm^3
• 极化性: 35.094078 Å^3
• 极化表面积: 54.71 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: 2.51
• LOG S: -3.64
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4