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

• ChemBase编号: 188878
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)C(Cc2c(C1)cc(c(c2)OC)OC)(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1Cc2cc(OC)c(cc2CC1(C)C)OC
• InChI: InChI=1S/C22H27NO5/c1-22(2)12-15-10-19(27-5)20(28-6)11-16(15)13-23(22)21(24)14-7-8-17(25-3)18(9-14)26-4/h7-11H,12-13H2,1-6H3
• InChIKey: XWRKWFFLKWNZQO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244788
• PubChem CID: 1167537

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1020658
• LogD (pH = 7.4): 3.1020665
• Log P: 3.1020665
• 摩尔折射率: 107.7618 cm^3
• 极化性: 41.30743 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