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

• ChemBase编号: 217437
• 分子式: C26H29N3O6S
• 平均质量: 511.58996
• 单一同位素质量: 511.17770666
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCc1ccc(cc1)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCCc1ccc(cc1)O)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1
• InChI: InChI=1S/C26H29N3O6S/c1-3-29-14-19(24(31)18-12-22-23(13-21(18)29)35-15-34-22)25(32)28-20(9-11-36-2)26(33)27-10-8-16-4-6-17(30)7-5-16/h4-7,12-14,20,30H,3,8-11,15H2,1-2H3,(H,27,33)(H,28,32)/t20-/m0/s1
• InChIKey: NUCUFXJQMPVBSL-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273347
• PubChem CID: 16407473

理论计算性质

• Acid pKa: 9.503118
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.594315
• LogD (pH = 7.4): 2.5909681
• Log P: 2.5943587
• 摩尔折射率: 138.2968 cm^3
• 极化性: 52.667683 Å^3
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds