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

• ChemBase编号: 782654
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1nnc(o1)CC
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H17N3O5/c1-3-13-17-18-14(24-13)9-19-10-6-4-5-7-11(10)23-12(16(19)21)8-15(20)22-2/h4-7,12H,3,8-9H2,1-2H3
• InChIKey: IZBMGNHAAWNOCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC传统名: methyl 2-{4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[(5-ethyl-1,3,4-oxadiazol-2-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): 0.29420623
• LogD (pH = 7.4): 0.29420626
• Log P: 0.29420626
• 摩尔折射率: 83.1722 cm^3
• 极化性: 31.721313 Å^3
• 极化表面积: 94.76 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: 7
• 质子供体: 0
• Log P: 0.06
• LOG S: -2.97
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 6