3-[(1-ethylpyrrolidin-2-yl)methyl]-1-(6-phenoxypyridin-3-yl)urea

• ChemBase编号: 835106
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-2-23-12-6-7-16(23)14-21-19(24)22-15-10-11-18(20-13-15)25-17-8-4-3-5-9-17/h3-5,8-11,13,16H,2,6-7,12,14H2,1H3,(H2,21,22,24)
• InChIKey: WGNUCMCVQAFNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-(6-phenoxypyridin-3-yl)urea
• IUPAC传统名: 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-(6-phenoxypyridin-3-yl)urea
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-(6-phenoxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.46856
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24933137
• LogD (pH = 7.4): 1.4359989
• Log P: 2.819176
• 摩尔折射率: 98.8707 cm^3
• 极化性: 37.62208 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.08
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6