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

• ChemBase编号: 389927
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: C(=O)(Nc1c(OCc2occc2)cccc1)N(C1CCSCC1)C
• Canonical SMILES: O=C(N(C1CCSCC1)C)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C18H22N2O3S/c1-20(14-8-11-24-12-9-14)18(21)19-16-6-2-3-7-17(16)23-13-15-5-4-10-22-15/h2-7,10,14H,8-9,11-13H2,1H3,(H,19,21)
• InChIKey: HHWNXFUZTSFGGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.865901
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8044713
• LogD (pH = 7.4): 2.8044574
• Log P: 2.8044715
• 摩尔折射率: 97.3109 cm^3
• 极化性: 36.863705 Å^3
• 极化表面积: 54.71 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.1
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5