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

• ChemBase编号: 462338
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(noc2CCN(C1)C(C(=O)N(C)C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)C)N(C)C
• InChI: InChI=1S/C23H25N3O2/c1-16(23(27)25(2)3)26-14-13-21-20(15-26)22(24-28-21)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,16H,13-15H2,1-3H3
• InChIKey: LPOIBWPXIPRRKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8117702
• LogD (pH = 7.4): 3.2146697
• Log P: 3.3778343
• 摩尔折射率: 111.4347 cm^3
• 极化性: 44.93382 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.86
• LOG S: -4.38
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4