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

• ChemBase编号: 213305
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)c2c(OCC)cccc2)C(=C)c2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: CCOc1ccccc1C(=O)N1CCc2c(C1=C)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H23NO4/c1-5-26-18-9-7-6-8-16(18)21(23)22-11-10-15-12-19(24-3)20(25-4)13-17(15)14(22)2/h6-9,12-13H,2,5,10-11H2,1,3-4H3
• InChIKey: IKIBREVXJRWPHR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269215
• PubChem CID: 4967011

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1395998
• LogD (pH = 7.4): 3.1395998
• Log P: 3.1395998
• 摩尔折射率: 101.7529 cm^3
• 极化性: 38.612064 Å^3
• 极化表面积: 48.0 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