3-(oxan-4-yl)-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea

• ChemBase编号: 585211
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(Nc1ccc(SCCc2ncccc2)cc1)NC1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)SCCc1ccccn1)NC1CCOCC1
• InChI: InChI=1S/C19H23N3O2S/c23-19(22-17-8-12-24-13-9-17)21-16-4-6-18(7-5-16)25-14-10-15-3-1-2-11-20-15/h1-7,11,17H,8-10,12-14H2,(H2,21,22,23)
• InChIKey: YALRZWVLJPKNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxan-4-yl)-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea
• IUPAC传统名: 3-(oxan-4-yl)-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea
• 别名: N-{4-[(2-pyridin-2-ylethyl)thio]phenyl}-N'-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.594923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1417882
• LogD (pH = 7.4): 2.4071536
• Log P: 2.4119973
• 摩尔折射率: 102.4109 cm^3
• 极化性: 39.016125 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: 2.26
• LOG S: -2.44
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6