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

• ChemBase编号: 219868
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)c2ccc(N)cc2)C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)c1ccc(cc1)N
• InChI: InChI=1S/C19H22N2O3/c1-12-16-11-18(24-3)17(23-2)10-14(16)8-9-21(12)19(22)13-4-6-15(20)7-5-13/h4-7,10-12H,8-9,20H2,1-3H3
• InChIKey: TWYURRBCOQLQCR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275778
• PubChem CID: 2985398

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3053179
• LogD (pH = 7.4): 2.3078737
• Log P: 2.3079064
• 摩尔折射率: 94.8976 cm^3
• 极化性: 35.56049 Å^3
• 极化表面积: 64.79 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