1-(1,4-oxazepan-4-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 490409
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c(noc1CCC(=O)N1CCCOCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOCCC1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H19N3O3/c20-15(19-9-4-11-21-12-10-19)8-7-14-17-16(18-22-14)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2
• InChIKey: ZNLBKKLUSVOOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-oxazepan-4-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-(1,4-oxazepan-4-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6119403
• LogD (pH = 7.4): 1.6119404
• Log P: 1.6119404
• 摩尔折射率: 92.9747 cm^3
• 极化性: 31.632069 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.27
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4