1-(3,4-dimethoxyphenyl)-2-[(7Z)-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-7-ylidene]ethan-1-one

• ChemBase编号: 214833
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: C\1(=C\C(=O)c2cc(c(cc2)OC)OC)/c2cc3c(cc2CCN1)OCCCO3
• Canonical SMILES: COc1ccc(cc1OC)C(=O)/C=C/1\NCCc2c1cc1OCCCOc1c2
• InChI: InChI=1S/C22H23NO5/c1-25-19-5-4-15(11-20(19)26-2)18(24)13-17-16-12-22-21(27-8-3-9-28-22)10-14(16)6-7-23-17/h4-5,10-13,23H,3,6-9H2,1-2H3/b17-13-
• InChIKey: WQQJUEHQRDLBOL-LGMDPLHJSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-2-[(7Z)-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-7-ylidene]ethan-1-one
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-2-[(7Z)-2H,3H,4H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-7-ylidene]ethanone

登记号

• PubChem SID: 164270743
• PubChem CID: 16405504

理论计算性质

• Acid pKa: 17.433031
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2131748
• LogD (pH = 7.4): 2.2296026
• Log P: 2.2298162
• 摩尔折射率: 107.2602 cm^3
• 极化性: 40.530598 Å^3
• 极化表面积: 66.02 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: Rare Derivatives of Natural Compounds