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

• ChemBase编号: 212982
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: N1(C(=C)c2c(cc(c(c2)OC)OC)CC1)C(=O)c1cc(ccc1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2=C)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C20H21NO3/c1-13-6-5-7-16(10-13)20(22)21-9-8-15-11-18(23-3)19(24-4)12-17(15)14(21)2/h5-7,10-12H,2,8-9H2,1,3-4H3
• InChIKey: DHRNXCCIQKBIGF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268892
• PubChem CID: 4966349

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4538846
• LogD (pH = 7.4): 3.4538846
• Log P: 3.4538846
• 摩尔折射率: 95.5823 cm^3
• 极化性: 36.01646 Å^3
• 极化表面积: 38.77 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