3-(2,2-dimethyloxan-4-yl)-3-ethyl-1-[3-(pyridin-3-yl)phenyl]urea

• ChemBase编号: 618456
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)Nc1cc(c2cnccc2)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)c1cccnc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H27N3O2/c1-4-24(19-10-12-26-21(2,3)14-19)20(25)23-18-9-5-7-16(13-18)17-8-6-11-22-15-17/h5-9,11,13,15,19H,4,10,12,14H2,1-3H3,(H,23,25)
• InChIKey: OGRTZEBIRBKRMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-3-ethyl-1-[3-(pyridin-3-yl)phenyl]urea
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-3-ethyl-1-[3-(pyridin-3-yl)phenyl]urea
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-N'-(3-pyridin-3-ylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.244851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.710931
• LogD (pH = 7.4): 2.7686596
• Log P: 2.7694614
• 摩尔折射率: 104.6515 cm^3
• 极化性: 41.104664 Å^3
• 极化表面积: 54.46 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: 3.17
• LOG S: -4.48
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4