methyl 3-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanoate

• ChemBase编号: 221838
• 分子式: C16H19N3O6
• 平均质量: 349.33856
• 单一同位素质量: 349.12738534
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C16H19N3O6/c1-23-12-6-10-11(7-13(12)24-2)18-9-19(16(10)22)8-14(20)17-5-4-15(21)25-3/h6-7,9H,4-5,8H2,1-3H3,(H,17,20)
• InChIKey: XXWQJKIQZABPFR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277748
• PubChem CID: 29148400

理论计算性质

• Acid pKa: 14.417455
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.61183125
• LogD (pH = 7.4): -0.6113243
• Log P: -0.6113178
• 摩尔折射率: 89.0791 cm^3
• 极化性: 33.200798 Å^3
• 极化表面积: 106.53 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