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

• ChemBase编号: 206440
• 分子式: C28H25N3O3S2
• 平均质量: 515.6464
• 单一同位素质量: 515.13373368
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)CSc1nc2c(s1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2ccc(c(c2)CSc2nc3c(s2)cccc3)OC)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C28H25N3O3S2/c1-33-23-12-11-16(13-17(23)15-35-28-31-21-9-5-6-10-24(21)36-28)25-26-19(14-22(30-25)27(32)34-2)18-7-3-4-8-20(18)29-26/h3-13,22,25,29-30H,14-15H2,1-2H3
• InChIKey: CTLOUEAWCJKJCV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262350
• PubChem CID: 3727729

理论计算性质

• Acid pKa: 15.185083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.0855994
• LogD (pH = 7.4): 6.125504
• Log P: 6.126037
• 摩尔折射率: 142.8893 cm^3
• 极化性: 58.22856 Å^3
• 极化表面积: 76.24 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 (1:1) & Rotamers
• 分类: Rare Derivatives of Natural Compounds