(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(4-hydroxyphenyl)-3-methylbutanamide

• ChemBase编号: 221376
• 分子式: C23H26N4O6
• 平均质量: 454.47574
• 单一同位素质量: 454.18523457
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)Nc1ccc(cc1)O)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)Nc1ccc(cc1)O)C(C)C
• InChI: InChI=1S/C23H26N4O6/c1-13(2)21(22(30)25-14-5-7-15(28)8-6-14)26-20(29)11-27-12-24-17-10-19(33-4)18(32-3)9-16(17)23(27)31/h5-10,12-13,21,28H,11H2,1-4H3,(H,25,30)(H,26,29)/t21-/m0/s1
• InChIKey: PQNOLGWBMFINTD-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(4-hydroxyphenyl)-3-methylbutanamide
• IUPAC传统名: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(4-hydroxyphenyl)-3-methylbutanamide

登记号

• PubChem SID: 164277286
• PubChem CID: 29147204

理论计算性质

• Acid pKa: 9.442646
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.5922089
• LogD (pH = 7.4): 1.5888716
• Log P: 1.5927714
• 摩尔折射率: 123.3583 cm^3
• 极化性: 45.593636 Å^3
• 极化表面积: 129.56 Å^2
• 可自由旋转的化学键: 8
• 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