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

• ChemBase编号: 790615
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(noc2CCN(C1)C(C(=O)NC)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CNC(=O)C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H23N3O2/c1-15(22(26)23-2)25-13-12-20-19(14-25)21(24-27-20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,23,26)
• InChIKey: DFABSUQYNLLUAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.349055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7779398
• LogD (pH = 7.4): 3.0439606
• Log P: 3.154158
• 摩尔折射率: 106.538 cm^3
• 极化性: 43.087128 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.46
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4