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

• ChemBase编号: 699639
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c12c(noc1CCN(C2)CCC(=O)NC1CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(NC1CC1)CCN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O2/c28-23(25-20-10-11-20)13-15-27-14-12-22-21(16-27)24(26-29-22)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9,20H,10-16H2,(H,25,28)
• InChIKey: OYHBYMNUYPJVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• 别名: 3-(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.21612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64986634
• LogD (pH = 7.4): 2.4240022
• Log P: 3.2879713
• 摩尔折射率: 113.9547 cm^3
• 极化性: 46.03951 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: 2.65
• LOG S: -4.29
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6