9-{2-hydroxy-3-[(4-methylphenyl)amino]propyl}-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

• ChemBase编号: 193567
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(CNc1ccc(cc1)C)O
• Canonical SMILES: OC(Cn1c2ccccc2c2c1C(=O)N(C)CC2)CNc1ccc(cc1)C
• InChI: InChI=1S/C22H25N3O2/c1-15-7-9-16(10-8-15)23-13-17(26)14-25-20-6-4-3-5-18(20)19-11-12-24(2)22(27)21(19)25/h3-10,17,23,26H,11-14H2,1-2H3
• InChIKey: QMOPPRLBZQJQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-hydroxy-3-[(4-methylphenyl)amino]propyl}-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
• IUPAC传统名: 9-{2-hydroxy-3-[(4-methylphenyl)amino]propyl}-2-methyl-3H,4H-pyrido[3,4-b]indol-1-one

登记号

• PubChem SID: 164249477
• PubChem CID: 3743062

理论计算性质

• Acid pKa: 14.409931
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6627502
• LogD (pH = 7.4): 2.710507
• Log P: 2.7111514
• 摩尔折射率: 109.3866 cm^3
• 极化性: 41.740826 Å^3
• 极化表面积: 57.5 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