(2Z)-6-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 218210
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)N1[C@H](CO)CCC1)cc2
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)OC)/C2=O
• InChI: InChI=1S/C23H23NO6/c1-28-17-6-4-15(5-7-17)11-21-23(27)19-9-8-18(12-20(19)30-21)29-14-22(26)24-10-2-3-16(24)13-25/h4-9,11-12,16,25H,2-3,10,13-14H2,1H3/b21-11-/t16-/m0/s1
• InChIKey: LVMOTSMPCPYAKW-SJJOQSKNSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164274120
• PubChem CID: 16408188

理论计算性质

• Acid pKa: 15.078869
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7807871
• LogD (pH = 7.4): 1.7807871
• Log P: 1.7807871
• 摩尔折射率: 111.1764 cm^3
• 极化性: 42.478035 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 6
• 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