1-(azepan-1-yl)-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 510267
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c12c(noc2CCN(C1)C(C(=O)N1CCCCCC1)C)c1ccccc1
• Canonical SMILES: O=C(C(N1CCc2c(C1)c(no2)c1ccccc1)C)N1CCCCCC1
• InChI: InChI=1S/C21H27N3O2/c1-16(21(25)23-12-7-2-3-8-13-23)24-14-11-19-18(15-24)20(22-26-19)17-9-5-4-6-10-17/h4-6,9-10,16H,2-3,7-8,11-15H2,1H3
• InChIKey: UHCALYGOYSSGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 1-(azepan-1-yl)-2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-(2-azepan-1-yl-1-methyl-2-oxoethyl)-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.415634
• LogD (pH = 7.4): 2.8475952
• Log P: 3.0255437
• 摩尔折射率: 103.0415 cm^3
• 极化性: 40.564934 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.55
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3