4-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 516583
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: N1(C(=O)COc2c1cccc2)CCc1nc(no1)C1CCC1
• Canonical SMILES: O=C1COc2c(N1CCc1onc(n1)C1CCC1)cccc2
• InChI: InChI=1S/C16H17N3O3/c20-15-10-21-13-7-2-1-6-12(13)19(15)9-8-14-17-16(18-22-14)11-4-3-5-11/h1-2,6-7,11H,3-5,8-10H2
• InChIKey: UBMCAOYAWXNCFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)ethyl]-2H-1,4-benzoxazin-3-one
• 别名: 4-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)ethyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2147589
• LogD (pH = 7.4): 2.2147589
• Log P: 2.2147589
• 摩尔折射率: 79.8207 cm^3
• 极化性: 30.145443 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: 1.62
• LOG S: -2.76
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4