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

• ChemBase编号: 859158
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(noc2CCN(C1)C(=O)C(N)(C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(N)(C)C)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-23(2,24)22(27)26-14-13-19-18(15-26)21(25-28-19)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,13-15,24H2,1-2H3
• InChIKey: FHJKTXHGUXQPQO-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]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropan-1-one
• 别名: 1-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-methyl-1-oxopropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17678383
• LogD (pH = 7.4): 1.7044135
• Log P: 2.957171
• 摩尔折射率: 110.1612 cm^3
• 极化性: 42.14631 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: 3.06
• LOG S: -4.55
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4