3-[4-(3-acetylphenyl)phenyl]-1-ethyl-1-(oxan-4-yl)urea

• ChemBase编号: 482935
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N(C1CCOCC1)CC)Nc1ccc(c2cc(C(=O)C)ccc2)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)c1cccc(c1)C(=O)C)C1CCOCC1
• InChI: InChI=1S/C22H26N2O3/c1-3-24(21-11-13-27-14-12-21)22(26)23-20-9-7-17(8-10-20)19-6-4-5-18(15-19)16(2)25/h4-10,15,21H,3,11-14H2,1-2H3,(H,23,26)
• InChIKey: QFDNUBXTHHPTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-acetylphenyl)phenyl]-1-ethyl-1-(oxan-4-yl)urea
• IUPAC传统名: 3-[4-(3-acetylphenyl)phenyl]-1-ethyl-1-(oxan-4-yl)urea
• 别名: N'-(3'-acetylbiphenyl-4-yl)-N-ethyl-N-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.357527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8476298
• LogD (pH = 7.4): 2.8476293
• Log P: 2.8476298
• 摩尔折射率: 108.1542 cm^3
• 极化性: 42.04408 Å^3
• 极化表面积: 58.64 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: 3.18
• LOG S: -4.59
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5