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

• ChemBase编号: 858373
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c12c(noc1CCN(C2)CCC(=O)NC(C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(NC(=O)CCN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C25H29N3O2/c1-18(2)26-23(29)14-16-28-15-13-22-21(17-28)25(27-30-22)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,24H,13-17H2,1-2H3,(H,26,29)
• InChIKey: YLLBZBIUUWHAKH-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]-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-isopropylpropanamide
• 别名: 3-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.00136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.389464
• LogD (pH = 7.4): 3.0909414
• Log P: 3.557989
• 摩尔折射率: 119.9934 cm^3
• 极化性: 45.756134 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.11
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7