2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 695486
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c12c(noc1CCN(C2)CC(=O)NC(C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(NC(=O)CN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C24H27N3O2/c1-17(2)25-22(28)16-27-14-13-21-20(15-27)24(26-29-21)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,23H,13-16H2,1-2H3,(H,25,28)
• InChIKey: YDNGSAWZRKBQPE-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]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-isopropylacetamide
• 别名: 2-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.888967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5751743
• LogD (pH = 7.4): 3.296652
• Log P: 3.320976
• 摩尔折射率: 115.294 cm^3
• 极化性: 43.912495 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 3.91
• LOG S: -5.38
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6