9-{3-[(4-chlorophenyl)amino]-2-hydroxypropyl}-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one; oxalic acid

• ChemBase编号: 193786
• 分子式: C23H24ClN3O6
• 平均质量: 473.90616
• 单一同位素质量: 473.13536318
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(CNc1ccc(Cl)cc1)O.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.OC(Cn1c2ccccc2c2c1C(=O)N(C)CC2)CNc1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O2.C2H2O4/c1-24-11-10-18-17-4-2-3-5-19(17)25(20(18)21(24)27)13-16(26)12-23-15-8-6-14(22)7-9-15;3-1(4)2(5)6/h2-9,16,23,26H,10-13H2,1H3;(H,3,4)(H,5,6)
• InChIKey: JPNUFYUVMAKYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{3-[(4-chlorophenyl)amino]-2-hydroxypropyl}-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one; oxalic acid
• IUPAC传统名: 9-{3-[(4-chlorophenyl)amino]-2-hydroxypropyl}-2-methyl-3H,4H-pyrido[3,4-b]indol-1-one; oxalic acid

登记号

• PubChem SID: 164249696
• PubChem CID: 45124638

理论计算性质

• Acid pKa: 14.409931
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7931457
• LogD (pH = 7.4): 2.8016648
• Log P: 2.8017747
• 摩尔折射率: 109.1502 cm^3
• 极化性: 41.81011 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Derivatives & analogs of Natural Compounds