3-(oxolan-2-ylmethyl)-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase编号: 425207
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(Nc1c(CCc2ncccc2)cccc1)NCC1OCCC1
• Canonical SMILES: O=C(Nc1ccccc1CCc1ccccn1)NCC1CCCO1
• InChI: InChI=1S/C19H23N3O2/c23-19(21-14-17-8-5-13-24-17)22-18-9-2-1-6-15(18)10-11-16-7-3-4-12-20-16/h1-4,6-7,9,12,17H,5,8,10-11,13-14H2,(H2,21,22,23)
• InChIKey: UWZZZJVOPHFBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-2-ylmethyl)-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-(oxolan-2-ylmethyl)-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• 别名: N-[2-(2-pyridin-2-ylethyl)phenyl]-N'-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.641172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.388034
• LogD (pH = 7.4): 2.706005
• Log P: 2.712282
• 摩尔折射率: 94.5066 cm^3
• 极化性: 35.89606 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.07
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6