1-[2-(2-methoxyethoxy)phenyl]-3-[2-(5-methylfuran-2-yl)ethyl]urea

• ChemBase编号: 831206
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C(=O)(Nc1c(OCCOC)cccc1)NCCc1oc(cc1)C
• Canonical SMILES: COCCOc1ccccc1NC(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C17H22N2O4/c1-13-7-8-14(23-13)9-10-18-17(20)19-15-5-3-4-6-16(15)22-12-11-21-2/h3-8H,9-12H2,1-2H3,(H2,18,19,20)
• InChIKey: YSZQZYUDPXMTLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.989533
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9406806
• LogD (pH = 7.4): 1.9406701
• Log P: 1.9406807
• 摩尔折射率: 89.0197 cm^3
• 极化性: 33.32338 Å^3
• 极化表面积: 72.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.65
• 极化表面积: 72.73 Å^2
• 可自由旋转的化学键: 8