(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate

• ChemBase编号: 211267
• 分子式: C22H19NO5
• 平均质量: 377.38996
• 单一同位素质量: 377.12632271
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)N(C)C)cc2
• Canonical SMILES: O=C(N(C)C)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C22H19NO5/c1-13-15(10-14-6-4-5-7-18(14)26-13)11-20-21(24)17-9-8-16(12-19(17)28-20)27-22(25)23(2)3/h4-13H,1-3H3/b20-11-
• InChIKey: YAQZADIVHNJNMJ-JAIQZWGSSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate
• IUPAC传统名: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl N,N-dimethylcarbamate

登记号

• PubChem SID: 164267177
• PubChem CID: 16403762

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1906285
• LogD (pH = 7.4): 3.1906285
• Log P: 3.1906285
• 摩尔折射率: 105.6448 cm^3
• 极化性: 39.755352 Å^3
• 极化表面积: 65.07 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