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

• ChemBase编号: 677770
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)NCCC1N(CCC1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Oc1cccnc1)NCCC1CCCN1C
• InChI: InChI=1S/C19H24N4O2/c1-23-13-3-4-16(23)10-12-21-19(24)22-15-6-8-17(9-7-15)25-18-5-2-11-20-14-18/h2,5-9,11,14,16H,3-4,10,12-13H2,1H3,(H2,21,22,24)
• InChIKey: WWJWVOCXRWDRJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4466512
• LogD (pH = 7.4): 0.024936758
• Log P: 1.9278703
• 摩尔折射率: 98.674 cm^3
• 极化性: 37.617367 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: 2.87
• LOG S: -4.13
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6