methyl (2S)-2-[3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]-4-(methylsulfanyl)butanoate

• ChemBase编号: 222935
• 分子式: C19H25N3O6S
• 平均质量: 423.4833
• 单一同位素质量: 423.14640654
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)CCn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H25N3O6S/c1-26-15-9-12-14(10-16(15)27-2)20-11-22(18(12)24)7-5-17(23)21-13(6-8-29-4)19(25)28-3/h9-11,13H,5-8H2,1-4H3,(H,21,23)/t13-/m0/s1
• InChIKey: GDYCFNCYWRHCIH-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamido]-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164278845
• PubChem CID: 45490581

理论计算性质

• Acid pKa: 11.622184
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60786116
• LogD (pH = 7.4): 0.608839
• Log P: 0.6088748
• 摩尔折射率: 110.6617 cm^3
• 极化性: 41.740627 Å^3
• 极化表面积: 106.53 Å^2
• 可自由旋转的化学键: 11
• 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