1-[4-(furan-2-ylmethoxy)phenyl]-3-[(1-hydroxycyclohexyl)methyl]urea

• ChemBase编号: 765424
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C(=O)(Nc1ccc(OCc2occc2)cc1)NCC1(O)CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccco1)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H24N2O4/c22-18(20-14-19(23)10-2-1-3-11-19)21-15-6-8-16(9-7-15)25-13-17-5-4-12-24-17/h4-9,12,23H,1-3,10-11,13-14H2,(H2,20,21,22)
• InChIKey: SNQWWONZYNYYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-ylmethoxy)phenyl]-3-[(1-hydroxycyclohexyl)methyl]urea
• IUPAC传统名: 1-[4-(furan-2-ylmethoxy)phenyl]-3-[(1-hydroxycyclohexyl)methyl]urea
• 别名: N-[4-(2-furylmethoxy)phenyl]-N'-[(1-hydroxycyclohexyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.971817
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7610724
• LogD (pH = 7.4): 2.7610724
• Log P: 2.7610724
• 摩尔折射率: 95.1572 cm^3
• 极化性: 36.272846 Å^3
• 极化表面积: 83.73 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: 3
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6