3-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2-methoxyphenoxy)phenyl]urea

• ChemBase编号: 642440
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(Nc1c(Oc2c(OC)cccc2)cccc1)NCC(CN(C)C)(C)C
• Canonical SMILES: COc1ccccc1Oc1ccccc1NC(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C21H29N3O3/c1-21(2,15-24(3)4)14-22-20(25)23-16-10-6-7-11-17(16)27-19-13-9-8-12-18(19)26-5/h6-13H,14-15H2,1-5H3,(H2,22,23,25)
• InChIKey: IJTIGQXYUIIBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2-methoxyphenoxy)phenyl]urea
• IUPAC传统名: 3-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2-methoxyphenoxy)phenyl]urea
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-[2-(2-methoxyphenoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.871481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16303973
• LogD (pH = 7.4): 1.5806289
• Log P: 3.493982
• 摩尔折射率: 108.8422 cm^3
• 极化性: 41.765915 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.35
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8