1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 844936
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C(=O)(Nc1c(OCC2OCCC2)cccc1)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)Nc1ccccc1OCC1CCCO1)C
• InChI: InChI=1S/C22H28N2O4/c1-17-9-11-18(12-10-17)27-15-13-24(2)22(25)23-20-7-3-4-8-21(20)28-16-19-6-5-14-26-19/h3-4,7-12,19H,5-6,13-16H2,1-2H3,(H,23,25)
• InChIKey: WTWPIQFZWHHIMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.880892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7431514
• LogD (pH = 7.4): 3.7431378
• Log P: 3.7431514
• 摩尔折射率: 109.7024 cm^3
• 极化性: 41.911613 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.64
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8