(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate

• ChemBase编号: 208748
• 分子式: C19H15NO6
• 平均质量: 353.3255
• 单一同位素质量: 353.08993721
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OC(=O)N(C)C)cc2
• Canonical SMILES: O=C(N(C)C)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C19H15NO6/c1-20(2)19(22)25-12-4-5-13-15(9-12)26-17(18(13)21)8-11-3-6-14-16(7-11)24-10-23-14/h3-9H,10H2,1-2H3/b17-8-
• InChIKey: YSXRUPUXYPWUNR-IUXPMGMMSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate
• IUPAC传统名: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl N,N-dimethylcarbamate

登记号

• PubChem SID: 164264658
• PubChem CID: 1785179

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5465753
• LogD (pH = 7.4): 2.5465753
• Log P: 2.5465753
• 摩尔折射率: 92.4157 cm^3
• 极化性: 35.18827 Å^3
• 极化表面积: 74.3 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