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

• ChemBase编号: 221868
• 分子式: C17H22N4O6
• 平均质量: 378.37978
• 单一同位素质量: 378.15393444
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCCO)C
• Canonical SMILES: C[C@@H](C(=O)NCCO)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C17H22N4O6/c1-10(16(24)18-4-5-22)20-15(23)8-21-9-19-12-7-14(27-3)13(26-2)6-11(12)17(21)25/h6-7,9-10,22H,4-5,8H2,1-3H3,(H,18,24)(H,20,23)/t10-/m0/s1
• InChIKey: BOWHDFZPGNCBKP-JTQLQIEISA-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-(2-hydroxyethyl)propanamide
• IUPAC传统名: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(2-hydroxyethyl)propanamide

登记号

• PubChem SID: 164277778
• PubChem CID: 29148466

理论计算性质

• Acid pKa: 11.705888
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.6993426
• LogD (pH = 7.4): -1.6988544
• Log P: -1.6988289
• 摩尔折射率: 97.1157 cm^3
• 极化性: 36.11799 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