methyl (2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-3-phenylpropanoate

• ChemBase编号: 225203
• 分子式: C23H22N2O6
• 平均质量: 422.43058
• 单一同位素质量: 422.14778643
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1)Cc1ccccc1
• InChI: InChI=1S/C23H22N2O6/c1-3-25-12-16(21(26)15-10-19-20(11-18(15)25)31-13-30-19)22(27)24-17(23(28)29-2)9-14-7-5-4-6-8-14/h4-8,10-12,17H,3,9,13H2,1-2H3,(H,24,27)/t17-/m0/s1
• InChIKey: UNZSFISGQNWTRB-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-3-phenylpropanoate

登记号

• PubChem SID: 164281113
• PubChem CID: 56698811

理论计算性质

• Acid pKa: 11.719434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6188476
• LogD (pH = 7.4): 2.6188297
• Log P: 2.6188483
• 摩尔折射率: 112.5288 cm^3
• 极化性: 43.035015 Å^3
• 极化表面积: 94.17 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

• 分类: Derivatives & analogs of Natural Compounds