methyl 2-{4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

• ChemBase编号: 473616
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1nc(nn1C)C
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1nc(nn1C)C
• InChI: InChI=1S/C16H18N4O4/c1-10-17-14(19(2)18-10)9-20-11-6-4-5-7-12(11)24-13(16(20)22)8-15(21)23-3/h4-7,13H,8-9H2,1-3H3
• InChIKey: MTYSOXZIVWUGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC传统名: methyl 2-{4-[(dimethyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3-oxo-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): 0.74357647
• LogD (pH = 7.4): 0.7436169
• Log P: 0.7436174
• 摩尔折射率: 95.8809 cm^3
• 极化性: 32.417603 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.54
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5