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

• ChemBase编号: 764169
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c12c(noc1CCN(C2)CCC(=O)NC(C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(NC(=O)CCN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H27N3O2/c1-17(2)25-23(28)13-15-27-14-12-22-21(16-27)24(26-29-22)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3,(H,25,28)
• InChIKey: YXCMJLCQJQRVOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-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-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.341986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95768464
• LogD (pH = 7.4): 2.7318206
• Log P: 3.5957897
• 摩尔折射率: 115.9109 cm^3
• 极化性: 46.780537 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: 3.17
• LOG S: -4.75
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6