1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]imidazolidin-4-one

• ChemBase编号: 720072
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: c1(C(=O)N2CNC(=O)C2)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: O=C1NCN(C1)C(=O)c1oc(cc1C)COc1ccccc1
• InChI: InChI=1S/C16H16N2O4/c1-11-7-13(9-21-12-5-3-2-4-6-12)22-15(11)16(20)18-8-14(19)17-10-18/h2-7H,8-10H2,1H3,(H,17,19)
• InChIKey: CPDHTTURJPMRCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]imidazolidin-4-one
• IUPAC传统名: 1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]imidazolidin-4-one
• 别名: 1-[3-methyl-5-(phenoxymethyl)-2-furoyl]imidazolidin-4-one

理论计算性质

JChem

• Acid pKa: 10.625959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1649991
• LogD (pH = 7.4): 1.1647733
• Log P: 1.165002
• 摩尔折射率: 78.9592 cm^3
• 极化性: 29.96365 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.6
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4