2-(3,4-dimethoxybenzoyl)-6,7-dimethoxy-1-methylidene-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 213075
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: N1(C(=C)c2c(cc(c(c2)OC)OC)CC1)C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCc2c(C1=C)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H23NO5/c1-13-16-12-20(27-5)19(26-4)10-14(16)8-9-22(13)21(23)15-6-7-17(24-2)18(11-15)25-3/h6-7,10-12H,1,8-9H2,2-5H3
• InChIKey: PYGXZEBZLSMDEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxybenzoyl)-6,7-dimethoxy-1-methylidene-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(3,4-dimethoxybenzoyl)-6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinoline

登记号

• PubChem SID: 164268985
• PubChem CID: 4966531

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6251206
• LogD (pH = 7.4): 2.6251206
• Log P: 2.6251206
• 摩尔折射率: 103.4675 cm^3
• 极化性: 39.296143 Å^3
• 极化表面积: 57.23 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: Rare Derivatives of Natural Compounds