3-(3,4-dimethoxyphenyl)-3-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]propanoic acid

• ChemBase编号: 217897
• 分子式: C21H21N3O7
• 平均质量: 427.40734
• 单一同位素质量: 427.13795003
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2)CC(=O)O
• InChI: InChI=1S/C21H21N3O7/c1-30-16-8-7-12(9-17(16)31-2)15(10-19(26)27)22-18(25)11-24-20(28)13-5-3-4-6-14(13)23-21(24)29/h3-9,15H,10-11H2,1-2H3,(H,22,25)(H,23,29)(H,26,27)
• InChIKey: WGKALOXGHZGKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-3-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]propanoic acid
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-3-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]propanoic acid

登记号

• PubChem SID: 164273807
• PubChem CID: 16407886

理论计算性质

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.6163912
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.18030967
• LogD (pH = 7.4): -1.6380577
• Log P: 1.6992341
• 摩尔折射率: 109.4695 cm^3
• 极化性: 41.170925 Å^3
• 极化表面积: 134.27 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds