N-{2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}acetamide

• ChemBase编号: 467890
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c12c(noc1CCN(C2)C(=O)CNC(=O)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)NCC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c1-16(27)24-14-21(28)26-13-12-20-19(15-26)23(25-29-20)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,22H,12-15H2,1H3,(H,24,27)
• InChIKey: JCGDKFLUIGJTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}acetamide
• 别名: N-{2-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.451943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.774487
• LogD (pH = 7.4): 1.774484
• Log P: 1.7744875
• 摩尔折射率: 110.3978 cm^3
• 极化性: 41.827587 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.87
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5