3-[3-(furan-2-yl)phenyl]-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methylurea

• ChemBase编号: 595219
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1cc(c2occc2)ccc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1cccc(c1)c1ccco1)C
• InChI: InChI=1S/C19H24N2O4/c1-21(13-19(14-22)7-10-24-11-8-19)18(23)20-16-5-2-4-15(12-16)17-6-3-9-25-17/h2-6,9,12,22H,7-8,10-11,13-14H2,1H3,(H,20,23)
• InChIKey: HMPCYZXCTUJLTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)phenyl]-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methylurea
• IUPAC传统名: 3-[3-(furan-2-yl)phenyl]-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methylurea
• 别名: N'-[3-(2-furyl)phenyl]-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.195673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5512513
• LogD (pH = 7.4): 1.5512507
• Log P: 1.5512513
• 摩尔折射率: 96.3845 cm^3
• 极化性: 37.630512 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.13
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5