(2Z)-5-[(dimethylamino)methyl]-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-methyl-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 218738
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: c12c(O/C(=C\c3ccc(cc3)OC)/C1=O)c(c(c(c2)CN(C)C)O)C
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)cc(c(c2C)O)CN(C)C
• InChI: InChI=1S/C20H21NO4/c1-12-18(22)14(11-21(2)3)10-16-19(23)17(25-20(12)16)9-13-5-7-15(24-4)8-6-13/h5-10,22H,11H2,1-4H3/b17-9-
• InChIKey: CTPNAINTXXXPGL-MFOYZWKCSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-5-[(dimethylamino)methyl]-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-methyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-5-[(dimethylamino)methyl]-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-methyl-1-benzofuran-3-one

登记号

• PubChem SID: 164274648
• PubChem CID: 16408689

理论计算性质

• Acid pKa: 6.89995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9022152
• LogD (pH = 7.4): 2.1428406
• Log P: 2.127881
• 摩尔折射率: 99.0743 cm^3
• 极化性: 37.202236 Å^3
• 极化表面积: 59.0 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