1-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 187893
• 分子式: C28H25N3O4S2
• 平均质量: 531.6458
• 单一同位素质量: 531.1286483
• SMILES: c12c(c3c([nH]1)ccc(c3)OC)CC(NC2c1cc(c(cc1)OC)CSc1nc2c(s1)cccc2)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c1CC(NC(c1[nH]2)c1ccc(c(c1)CSc1nc2c(s1)cccc2)OC)C(=O)O
• InChI: InChI=1S/C28H25N3O4S2/c1-34-17-8-9-20-18(12-17)19-13-22(27(32)33)30-25(26(19)29-20)15-7-10-23(35-2)16(11-15)14-36-28-31-21-5-3-4-6-24(21)37-28/h3-12,22,25,29-30H,13-14H2,1-2H3,(H,32,33)
• InChIKey: RHRZCIDHHVPAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164243803
• PubChem CID: 3718421

理论计算性质

• Acid pKa: 1.5164537
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.352834
• LogD (pH = 7.4): 3.3084552
• Log P: 3.3531587
• 摩尔折射率: 144.5834 cm^3
• 极化性: 58.629433 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds