(2E)-7-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 219368
• 分子式: C23H21NO3
• 平均质量: 359.41774
• 单一同位素质量: 359.15214354
• SMILES: C\1(=C\c2cn(c3c2cccc3)C)/Oc2c(C1=O)ccc(c2C)OCC(=C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)O/C(=C/c1cn(c3c1cccc3)C)/C2=O
• InChI: InChI=1S/C23H21NO3/c1-14(2)13-26-20-10-9-18-22(25)21(27-23(18)15(20)3)11-16-12-24(4)19-8-6-5-7-17(16)19/h5-12H,1,13H2,2-4H3/b21-11+
• InChIKey: NFTNYKVRZWTBBR-SRZZPIQSSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-7-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2E)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-one

登记号

• PubChem SID: 164275278
• PubChem CID: 16409273

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8550735
• LogD (pH = 7.4): 4.8550735
• Log P: 4.8550735
• 摩尔折射率: 107.9786 cm^3
• 极化性: 41.839222 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 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