3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]benzoic acid

• ChemBase编号: 218652
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-25-16-9-12-6-7-21(11-14(12)10-17(16)26-2)19(24)20-15-5-3-4-13(8-15)18(22)23/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: CFJVNKYWAWFJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]benzoic acid
• IUPAC传统名: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoic acid

登记号

• PubChem SID: 164274562
• PubChem CID: 16408605

理论计算性质

• Acid pKa: 3.9157853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8408808
• LogD (pH = 7.4): -0.77400005
• Log P: 2.4313648
• 摩尔折射率: 97.4959 cm^3
• 极化性: 36.286865 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4
• 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