3-[2-(dimethylamino)ethyl]-3-ethyl-1-[2-(pyridin-2-ylmethoxy)phenyl]urea

• ChemBase编号: 612033
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(Nc1c(OCc2ncccc2)cccc1)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)Nc1ccccc1OCc1ccccn1)CCN(C)C
• InChI: InChI=1S/C19H26N4O2/c1-4-23(14-13-22(2)3)19(24)21-17-10-5-6-11-18(17)25-15-16-9-7-8-12-20-16/h5-12H,4,13-15H2,1-3H3,(H,21,24)
• InChIKey: FTUPIQPQPHUYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-3-ethyl-1-[2-(pyridin-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-3-ethyl-1-[2-(pyridin-2-ylmethoxy)phenyl]urea
• 别名: N-[2-(dimethylamino)ethyl]-N-ethyl-N'-[2-(pyridin-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.862994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7301833
• LogD (pH = 7.4): 1.0331762
• Log P: 2.1308165
• 摩尔折射率: 100.5555 cm^3
• 极化性: 38.286907 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 1.73
• LOG S: -1.87
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8