(2-hydroxy-3-{[9-(2H3)methyl-9H-carbazol-4-yl]oxy}propyl)[2-(2-methoxyphenoxy)ethyl]amine hydrochloride

• ChemBase编号: 173476
• 分子式: C25H29ClN2O4
• 平均质量: 456.96176
• 单一同位素质量: 456.1815851
• SMILES: c1ccc2c(c1)c1c(n2C)cccc1OCC(CNCCOc1c(cccc1)OC)O.Cl
• Canonical SMILES: COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1n2C)O.Cl
• InChI: InChI=1S/C25H28N2O4.ClH/c1-27-20-9-4-3-8-19(20)25-21(27)10-7-13-24(25)31-17-18(28)16-26-14-15-30-23-12-6-5-11-22(23)29-2;/h3-13,18,26,28H,14-17H2,1-2H3;1H
• InChIKey: FERDKVPPAFYQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-hydroxy-3-{[9-(^2H₃)methyl-9H-carbazol-4-yl]oxy}propyl)[2-(2-methoxyphenoxy)ethyl]amine hydrochloride
• IUPAC传统名: (2-hydroxy-3-{[9-(^2H₃)methylcarbazol-4-yl]oxy}propyl)[2-(2-methoxyphenoxy)ethyl]amine hydrochloride
• 别名: 1-[[2-(2-Methoxyphenoxy)ethyl]amino]-3-[(9-(methyl-d3)-9H-carbazol-4-yl)oxy]-2-propanol Hydrochloride; N-Methyl CRV-d3 Hydrochloride; N-Methyl Carvedilol-d3 Hydrochloride Salt

登记号

• PubChem SID: 164229386
• PubChem CID: 71750258

理论计算性质

• Acid pKa: 14.087883
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7074979
• LogD (pH = 7.4): 2.29301
• Log P: 3.6485305
• 摩尔折射率: 120.5344 cm^3
• 极化性: 49.75153 Å^3
• 极化表面积: 64.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 169-171°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M294582

A novel Carvedilol (C184625) derivative having anticancer activity used for treating cancer of the lung, prostrate. etc.