{2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}urea

• ChemBase编号: 335480
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(noc1CCN(C2)CCNC(=O)N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)NCCN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c23-22(27)24-12-14-26-13-11-19-18(15-26)21(25-28-19)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,20H,11-15H2,(H3,23,24,27)
• InChIKey: QTFHINUBWKHXDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}urea
• IUPAC传统名: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethylurea
• 别名: N-{2-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 14.580605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1093177
• LogD (pH = 7.4): 2.2608747
• Log P: 2.3411937
• 摩尔折射率: 109.3934 cm^3
• 极化性: 41.360344 Å^3
• 极化表面积: 84.39 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: 2.37
• LOG S: -3.97
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6