2-(4-bromo-2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenoxymethyl)pyridine

• ChemBase编号: 188383
• 分子式: C24H22BrN3O2
• 平均质量: 464.35438
• 单一同位素质量: 463.08953896
• SMILES: c12[nH]c3c(c1CCNC2c1c(OCc2ncccc2)ccc(c1)Br)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1cc(Br)ccc1OCc1ccccn1
• InChI: InChI=1S/C24H22BrN3O2/c1-29-17-6-7-21-19(13-17)18-9-11-27-23(24(18)28-21)20-12-15(25)5-8-22(20)30-14-16-4-2-3-10-26-16/h2-8,10,12-13,23,27-28H,9,11,14H2,1H3
• InChIKey: PUORPTODGSKYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-bromo-2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenoxymethyl)pyridine
• IUPAC传统名: 2-(4-bromo-2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenoxymethyl)pyridine

登记号

• PubChem SID: 164244293
• PubChem CID: 3823052

理论计算性质

• Acid pKa: 16.553173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.26478
• LogD (pH = 7.4): 3.955615
• Log P: 4.416169
• 摩尔折射率: 120.3451 cm^3
• 极化性: 47.73891 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5
• 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