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

• ChemBase编号: 215527
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: C(=O)(N1C(c2c(cc(c(c2)OC)OC)CC1)C)c1c(OC)cccc1OC
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)c1c(OC)cccc1OC
• InChI: InChI=1S/C21H25NO5/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/h6-8,11-13H,9-10H2,1-5H3
• InChIKey: BNGNMKACTBJOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxybenzoyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(2,6-dimethoxybenzoyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164271437
• PubChem CID: 16406105

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8214896
• LogD (pH = 7.4): 2.8214898
• Log P: 2.8214898
• 摩尔折射率: 103.1236 cm^3
• 极化性: 39.472164 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: Derivatives & analogs of Natural Compounds