methyl 4-{[(2Z)-6-[(dimethylcarbamoyl)oxy]-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase编号: 199920
• 分子式: C20H17NO6
• 平均质量: 367.35208
• 单一同位素质量: 367.10558727
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OC(=O)N(C)C)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)N(C)C
• InChI: InChI=1S/C20H17NO6/c1-21(2)20(24)26-14-8-9-15-16(11-14)27-17(18(15)22)10-12-4-6-13(7-5-12)19(23)25-3/h4-11H,1-3H3/b17-10-
• InChIKey: HXHVMXNSLCFBPD-YVLHZVERSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2Z)-6-[(dimethylcarbamoyl)oxy]-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2Z)-6-[(dimethylcarbamoyl)oxy]-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate

登记号

• PubChem SID: 164255830
• PubChem CID: 1756653

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9268188
• LogD (pH = 7.4): 2.9268188
• Log P: 2.9268188
• 摩尔折射率: 98.6741 cm^3
• 极化性: 37.131607 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 5
• 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