1-[3-(1,3-oxazol-5-yl)phenyl]-3-[1-(thian-4-yl)piperidin-4-yl]urea

• ChemBase编号: 857533
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: C(=O)(Nc1cc(c2ocnc2)ccc1)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cnco1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H26N4O2S/c25-20(23-17-3-1-2-15(12-17)19-13-21-14-26-19)22-16-4-8-24(9-5-16)18-6-10-27-11-7-18/h1-3,12-14,16,18H,4-11H2,(H2,22,23,25)
• InChIKey: ZQECBPFXRLRQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,3-oxazol-5-yl)phenyl]-3-[1-(thian-4-yl)piperidin-4-yl]urea
• IUPAC传统名: 1-[3-(1,3-oxazol-5-yl)phenyl]-3-[1-(thian-4-yl)piperidin-4-yl]urea
• 别名: N-[3-(1,3-oxazol-5-yl)phenyl]-N'-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.298485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8644828
• LogD (pH = 7.4): -0.4966073
• Log P: 1.489671
• 摩尔折射率: 110.1217 cm^3
• 极化性: 42.98028 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.11
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 4