N-{1H,2H,3H-cyclopenta[b]quinolin-9-yl}-2-{[2-(4-hydroxyphenyl)ethyl]amino}acetamide; oxalic acid

• ChemBase编号: 180767
• 分子式: C24H25N3O6
• 平均质量: 451.4718
• 单一同位素质量: 451.17433554
• SMILES: c1(c2c(nc3c1cccc3)CCC2)NC(=O)CNCCc1ccc(cc1)O.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C(Nc1c2CCCc2nc2c1cccc2)CNCCc1ccc(cc1)O
• InChI: InChI=1S/C22H23N3O2.C2H2O4/c26-16-10-8-15(9-11-16)12-13-23-14-21(27)25-22-17-4-1-2-6-19(17)24-20-7-3-5-18(20)22;3-1(4)2(5)6/h1-2,4,6,8-11,23,26H,3,5,7,12-14H2,(H,24,25,27);(H,3,4)(H,5,6)
• InChIKey: HMICLUZFHIFHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,2H,3H-cyclopenta[b]quinolin-9-yl}-2-{[2-(4-hydroxyphenyl)ethyl]amino}acetamide; oxalic acid
• IUPAC传统名: N-{1H,2H,3H-cyclopenta[b]quinolin-9-yl}-2-{[2-(4-hydroxyphenyl)ethyl]amino}acetamide; oxalic acid

登记号

• PubChem SID: 164236677
• PubChem CID: 52993134

理论计算性质

• Acid pKa: 10.26321
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.13876718
• LogD (pH = 7.4): 2.2378972
• Log P: 3.297328
• 摩尔折射率: 106.7825 cm^3
• 极化性: 41.816383 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Oxalate
• 分类: Rare Derivatives of Natural Compounds