3-[2-(dimethylamino)ethyl]-3-ethyl-1-[4-(pyridin-3-yloxy)phenyl]urea

• ChemBase编号: 707685
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)Oc1cccnc1)CCN(C)C
• InChI: InChI=1S/C18H24N4O2/c1-4-22(13-12-21(2)3)18(23)20-15-7-9-16(10-8-15)24-17-6-5-11-19-14-17/h5-11,14H,4,12-13H2,1-3H3,(H,20,23)
• InChIKey: DAPAXFTUCPMUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-3-ethyl-1-[4-(pyridin-3-yloxy)phenyl]urea
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-3-ethyl-1-[4-(pyridin-3-yloxy)phenyl]urea
• 别名: N-[2-(dimethylamino)ethyl]-N-ethyl-N'-[4-(pyridin-3-yloxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.875176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9176342
• LogD (pH = 7.4): 0.8846634
• Log P: 1.98283
• 摩尔折射率: 96.2427 cm^3
• 极化性: 36.504414 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.5
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7