2-{[(6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)methyl]sulfanyl}benzoic acid

• ChemBase编号: 14167
• 分子式: C21H23NO4S
• 平均质量: 385.47662
• 单一同位素质量: 385.13477922
• SMILES: c12c(cc(c(c2)OC)OC)CC(N=C1CSc1c(cccc1)C(=O)O)(C)C
• Canonical SMILES: COc1cc2C(=NC(Cc2cc1OC)(C)C)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C21H23NO4S/c1-21(2)11-13-9-17(25-3)18(26-4)10-15(13)16(22-21)12-27-19-8-6-5-7-14(19)20(23)24/h5-10H,11-12H2,1-4H3,(H,23,24)
• InChIKey: ACPLMNUIXAQIPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)methyl]sulfanyl}benzoic acid
• IUPAC传统名: 2-{[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl}benzoic acid
• 别名: 2-(6,7-Dimethoxy-3,3-dimethyl-3,4-dihydro-isoquinolin-1-ylmethylsulfanyl)-benzoic acid

登记号

• MDL号: MFCD02047689
• PubChem SID: 160977474
• PubChem CID: 1121308

理论计算性质

• Acid pKa: 3.1697214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6050216
• LogD (pH = 7.4): 0.45166245
• Log P: 1.9170789
• 摩尔折射率: 108.3692 cm^3
• 极化性: 41.29227 Å^3
• 极化表面积: 68.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false