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

• ChemBase编号: 193753
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(CNc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)NCC(Cn1c2ccccc2c2c1C(=O)N(C)CC2)O
• InChI: InChI=1S/C22H25N3O3/c1-24-12-11-19-18-5-3-4-6-20(18)25(21(19)22(24)27)14-16(26)13-23-15-7-9-17(28-2)10-8-15/h3-10,16,23,26H,11-14H2,1-2H3
• InChIKey: WNMVDAQLDRPFPB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249663
• PubChem CID: 3740418

理论计算性质

• Acid pKa: 14.409931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8711592
• LogD (pH = 7.4): 2.037464
• Log P: 2.0400586
• 摩尔折射率: 110.8086 cm^3
• 极化性: 42.48018 Å^3
• 极化表面积: 66.73 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

• 分类: Rare Derivatives of Natural Compounds