2-amino-1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 849800
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(noc1CCN(C2)C(=O)CN)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NCC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c22-13-19(25)24-12-11-18-17(14-24)21(23-26-18)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,20H,11-14,22H2
• InChIKey: IYYCXMYZLKCZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• 别名: 2-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53202575
• LogD (pH = 7.4): 1.1521037
• Log P: 1.9556409
• 摩尔折射率: 100.954 cm^3
• 极化性: 38.460224 Å^3
• 极化表面积: 72.36 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: 2.37
• LOG S: -3.76
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4