(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate

• ChemBase编号: 210390
• 分子式: C20H17NO6
• 平均质量: 367.35208
• 单一同位素质量: 367.10558727
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c1ccc(c2C)OC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Oc1ccc2c(c1C)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C20H17NO6/c1-11-14(27-20(23)21(2)3)7-5-13-18(22)17(26-19(11)13)9-12-4-6-15-16(8-12)25-10-24-15/h4-9H,10H2,1-3H3/b17-9-
• InChIKey: LHDOZMSRDLUYKB-MFOYZWKCSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate
• IUPAC传统名: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl N,N-dimethylcarbamate

登记号

• PubChem SID: 164266300
• PubChem CID: 1791845

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0599968
• LogD (pH = 7.4): 3.0599968
• Log P: 3.0599968
• 摩尔折射率: 97.4569 cm^3
• 极化性: 36.94876 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