1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethyloxan-4-yl)-3-ethylurea

• ChemBase编号: 575005
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: CCN(C(=O)Nc1ccc(c(c1)Cl)OC)C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H25ClN2O3/c1-5-20(13-8-9-23-17(2,3)11-13)16(21)19-12-6-7-15(22-4)14(18)10-12/h6-7,10,13H,5,8-9,11H2,1-4H3,(H,19,21)
• InChIKey: UHAONQQLTYUBGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.67047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7862818
• LogD (pH = 7.4): 2.7862818
• Log P: 2.7862818
• 摩尔折射率: 92.9402 cm^3
• 极化性: 35.470497 Å^3
• 极化表面积: 50.8 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: 3.53
• LOG S: -4.7
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4