1-{3-[4-chloro-5-methyl-2-(propan-2-yl)phenoxymethyl]-4-methoxyphenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 194891
• 分子式: C30H31ClN2O4
• 平均质量: 519.03114
• 单一同位素质量: 518.19723516
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)COc1c(cc(c(c1)C)Cl)C(C)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1COc1cc(C)c(cc1C(C)C)Cl)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C30H31ClN2O4/c1-16(2)21-13-23(31)17(3)11-27(21)37-15-19-12-18(9-10-26(19)36-4)28-29-22(14-25(33-28)30(34)35)20-7-5-6-8-24(20)32-29/h5-13,16,25,28,32-33H,14-15H2,1-4H3,(H,34,35)
• InChIKey: YPQDCPQVFUCCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-chloro-5-methyl-2-(propan-2-yl)phenoxymethyl]-4-methoxyphenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-[3-(4-chloro-2-isopropyl-5-methylphenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164250801
• PubChem CID: 3287651

理论计算性质

• Acid pKa: 1.428354
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.3682585
• LogD (pH = 7.4): 4.3193145
• Log P: 4.3686495
• 摩尔折射率: 145.2681 cm^3
• 极化性: 57.48063 Å^3
• 极化表面积: 83.58 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

• 分类: Derivatives & analogs of Natural Compounds