3-methyl-1-[3-(4-methylphenyl)phenyl]-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase编号: 783203
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(Nc1cc(c2ccc(cc2)C)ccc1)N(CCCC1OCCC1)C
• Canonical SMILES: Cc1ccc(cc1)c1cccc(c1)NC(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C22H28N2O2/c1-17-10-12-18(13-11-17)19-6-3-7-20(16-19)23-22(25)24(2)14-4-8-21-9-5-15-26-21/h3,6-7,10-13,16,21H,4-5,8-9,14-15H2,1-2H3,(H,23,25)
• InChIKey: JRFHZDNYXSJMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3-(4-methylphenyl)phenyl]-3-[3-(oxolan-2-yl)propyl]urea
• IUPAC传统名: 3-methyl-1-[3-(4-methylphenyl)phenyl]-3-[3-(oxolan-2-yl)propyl]urea
• 别名: N-methyl-N'-(4'-methylbiphenyl-3-yl)-N-[3-(tetrahydrofuran-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.304956
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.481321
• LogD (pH = 7.4): 4.4813204
• Log P: 4.481321
• 摩尔折射率: 107.3332 cm^3
• 极化性: 41.944187 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.15
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6