1-(3-acetylphenyl)-3-(2,2-dimethyloxan-4-yl)-3-ethylurea

• ChemBase编号: 597053
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)C(=O)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-5-20(16-9-10-23-18(3,4)12-16)17(22)19-15-8-6-7-14(11-15)13(2)21/h6-8,11,16H,5,9-10,12H2,1-4H3,(H,19,22)
• InChIKey: QNALLPCIODKYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-acetylphenyl)-3-(2,2-dimethyloxan-4-yl)-3-ethylurea
• IUPAC传统名: 1-(3-acetylphenyl)-3-(2,2-dimethyloxan-4-yl)-3-ethylurea
• 别名: N'-(3-acetylphenyl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethylurea

理论计算性质

JChem

• Acid pKa: 13.101239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8975561
• LogD (pH = 7.4): 1.8975552
• Log P: 1.8975561
• 摩尔折射率: 92.075 cm^3
• 极化性: 34.775608 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.8
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4