1-(4-acetylphenyl)-3-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)urea

• ChemBase编号: 651978
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC1OCCC1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N(Cc1ccccc1C)CC1CCCO1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H26N2O3/c1-16-6-3-4-7-19(16)14-24(15-21-8-5-13-27-21)22(26)23-20-11-9-18(10-12-20)17(2)25/h3-4,6-7,9-12,21H,5,8,13-15H2,1-2H3,(H,23,26)
• InChIKey: OJPOOUAFGIBSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetylphenyl)-3-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 1-(4-acetylphenyl)-3-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)urea
• 别名: N'-(4-acetylphenyl)-N-(2-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.824846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5388937
• LogD (pH = 7.4): 3.5388923
• Log P: 3.538894
• 摩尔折射率: 107.7024 cm^3
• 极化性: 40.603325 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.54
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6