1-[2-(pyridin-3-yloxy)phenyl]-3-[3-(pyrrolidin-1-yl)propyl]urea

• ChemBase编号: 347473
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(Nc1c(Oc2cnccc2)cccc1)NCCCN1CCCC1
• Canonical SMILES: O=C(Nc1ccccc1Oc1cccnc1)NCCCN1CCCC1
• InChI: InChI=1S/C19H24N4O2/c24-19(21-11-6-14-23-12-3-4-13-23)22-17-8-1-2-9-18(17)25-16-7-5-10-20-15-16/h1-2,5,7-10,15H,3-4,6,11-14H2,(H2,21,22,24)
• InChIKey: SPRCSKGGPRKETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-3-yloxy)phenyl]-3-[3-(pyrrolidin-1-yl)propyl]urea
• IUPAC传统名: 1-[2-(pyridin-3-yloxy)phenyl]-3-[3-(pyrrolidin-1-yl)propyl]urea
• 别名: N-[2-(pyridin-3-yloxy)phenyl]-N'-(3-pyrrolidin-1-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 11.876137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5026248
• LogD (pH = 7.4): -0.026322586
• Log P: 1.8681031
• 摩尔折射率: 99.0038 cm^3
• 极化性: 37.619484 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 3.09
• LOG S: -4.32
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7