1-(1,4-dioxan-2-ylmethyl)-3-[4-(furan-2-yl)phenyl]-1-methylurea

• ChemBase编号: 699775
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: C(=O)(N(CC1OCCOC1)C)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(N(CC1COCCO1)C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C17H20N2O4/c1-19(11-15-12-21-9-10-22-15)17(20)18-14-6-4-13(5-7-14)16-3-2-8-23-16/h2-8,15H,9-12H2,1H3,(H,18,20)
• InChIKey: SJPKALIBCKXIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-3-[4-(furan-2-yl)phenyl]-1-methylurea
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-3-[4-(furan-2-yl)phenyl]-1-methylurea
• 别名: N-(1,4-dioxan-2-ylmethyl)-N'-[4-(2-furyl)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.058108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8265259
• LogD (pH = 7.4): 1.826525
• Log P: 1.8265259
• 摩尔折射率: 86.7064 cm^3
• 极化性: 34.02141 Å^3
• 极化表面积: 63.94 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: 2.06
• LOG S: -3.27
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4