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

• ChemBase编号: 213238
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: N1(C(=O)c2c(OC)cccc2OC)C(=C)c2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2=C)C(=O)c1c(OC)cccc1OC
• InChI: InChI=1S/C21H23NO5/c1-13-15-12-19(27-5)18(26-4)11-14(15)9-10-22(13)21(23)20-16(24-2)7-6-8-17(20)25-3/h6-8,11-12H,1,9-10H2,2-5H3
• InChIKey: HBMLJYYOYYTZSM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269148
• PubChem CID: 4966866

理论计算性质

• 极化性: 39.299343 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
• 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds