8-(2,6-dimethoxybenzoyl)-7-methylidene-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinoline

• ChemBase编号: 215000
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: N1(C(=O)c2c(OC)cccc2OC)C(=C)c2c(cc3c(c2)OCCCO3)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCc2c(C1=C)cc1c(c2)OCCCO1)OC
• InChI: InChI=1S/C22H23NO5/c1-14-16-13-20-19(27-10-5-11-28-20)12-15(16)8-9-23(14)22(24)21-17(25-2)6-4-7-18(21)26-3/h4,6-7,12-13H,1,5,8-11H2,2-3H3
• InChIKey: UFVNWWUTLIVSEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethoxybenzoyl)-7-methylidene-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinoline
• IUPAC传统名: 8-(2,6-dimethoxybenzoyl)-7-methylidene-2H,3H,4H,9H,10H-[1,4]dioxepino[2,3-g]isoquinoline

登记号

• PubChem SID: 164270910
• PubChem CID: 7097111

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5135555
• LogD (pH = 7.4): 2.5135555
• Log P: 2.5135555
• 摩尔折射率: 106.3639 cm^3
• 极化性: 40.413727 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds