(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate

• ChemBase编号: 201632
• 分子式: C17H14N2O4
• 平均质量: 310.30406
• 单一同位素质量: 310.09535694
• SMILES: C\1(=C\c2cnccc2)/C(=O)c2c(O1)cc(OC(=O)N(C)C)cc2
• Canonical SMILES: O=C(N(C)C)Oc1ccc2c(c1)O/C(=C\c1cccnc1)/C2=O
• InChI: InChI=1S/C17H14N2O4/c1-19(2)17(21)22-12-5-6-13-14(9-12)23-15(16(13)20)8-11-4-3-7-18-10-11/h3-10H,1-2H3/b15-8-
• InChIKey: BDPCBCSWXVZBQF-NVNXTCNLSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate
• IUPAC传统名: (2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl N,N-dimethylcarbamate

登记号

• PubChem SID: 164257542
• PubChem CID: 1761220

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6518222
• LogD (pH = 7.4): 1.7049373
• Log P: 1.7056694
• 摩尔折射率: 84.4919 cm^3
• 极化性: 31.79439 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds