2-(5,6-dihydro-1,4-dioxine-2-carbonyl)-6,7-dimethoxy-1-methylidene-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 212648
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: N1(C(=C)c2c(cc(c(c2)OC)OC)CC1)C(=O)C1=COCCO1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2=C)C(=O)C1=COCCO1
• InChI: InChI=1S/C17H19NO5/c1-11-13-9-15(21-3)14(20-2)8-12(13)4-5-18(11)17(19)16-10-22-6-7-23-16/h8-10H,1,4-7H2,2-3H3
• InChIKey: CBPXQLWMHLUYFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,6-dihydro-1,4-dioxine-2-carbonyl)-6,7-dimethoxy-1-methylidene-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(5,6-dihydro-1,4-dioxine-2-carbonyl)-6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinoline

登记号

• PubChem SID: 164268558
• PubChem CID: 4965499

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7876414
• LogD (pH = 7.4): 0.7876414
• Log P: 0.7876414
• 摩尔折射率: 85.9968 cm^3
• 极化性: 32.68665 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3
• 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