4-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 559282
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: N1(C(=O)COc2c1cccc2)CCn1c(nnc1)C
• Canonical SMILES: O=C1COc2c(N1CCn1cnnc1C)cccc2
• InChI: InChI=1S/C13H14N4O2/c1-10-15-14-9-16(10)6-7-17-11-4-2-3-5-12(11)19-8-13(17)18/h2-5,9H,6-8H2,1H3
• InChIKey: BEGAODMHVWCYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-2H-1,4-benzoxazin-3-one
• 别名: 4-[2-(3-methyl-4H-1,2,4-triazol-4-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): -0.31293124
• LogD (pH = 7.4): -0.31179452
• Log P: -0.31178
• 摩尔折射率: 70.5384 cm^3
• 极化性: 26.163397 Å^3
• 极化表面积: 60.25 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: 0.74
• LOG S: -1.72
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3