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

• ChemBase编号: 313776
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c12c(noc1CCN(C2)C(=O)CCNC(=O)N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)NCCC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O3/c24-23(29)25-13-11-20(28)27-14-12-19-18(15-27)22(26-30-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,21H,11-15H2,(H3,24,25,29)
• InChIKey: MDEDLAVPAZHVLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.332025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6779543
• LogD (pH = 7.4): 1.6779547
• Log P: 1.6779547
• 摩尔折射率: 113.7739 cm^3
• 极化性: 42.969482 Å^3
• 极化表面积: 101.46 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: 1.92
• LOG S: -3.79
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 6