5-{[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 821626
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c12c(noc1CCN(C2)CC1OC(=O)NC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1NCC(O1)CN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c27-23-24-13-18(28-23)14-26-12-11-20-19(15-26)22(25-29-20)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,21H,11-15H2,(H,24,27)
• InChIKey: GTKHUKZTOKUPDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.366123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6331434
• LogD (pH = 7.4): 3.0245404
• Log P: 3.1822724
• 摩尔折射率: 110.0415 cm^3
• 极化性: 42.031418 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.77
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5