methyl 2-{3-oxo-4-[2-(4H-1,2,4-triazol-4-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

• ChemBase编号: 416442
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)CCn1cnnc1
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)CCn1cnnc1
• InChI: InChI=1S/C15H16N4O4/c1-22-14(20)8-13-15(21)19(7-6-18-9-16-17-10-18)11-4-2-3-5-12(11)23-13/h2-5,9-10,13H,6-8H2,1H3
• InChIKey: OTSFCXRCMPIUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-oxo-4-[2-(4H-1,2,4-triazol-4-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC传统名: methyl 2-{3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {3-oxo-4-[2-(4H-1,2,4-triazol-4-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3622703
• LogD (pH = 7.4): -0.36200178
• Log P: -0.36199835
• 摩尔折射率: 81.3961 cm^3
• 极化性: 30.752012 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.05
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6