2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 221492
• 分子式: C20H21N5O5
• 平均质量: 411.41124
• 单一同位素质量: 411.1542688
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCC(=O)NCc1ccncc1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCC(=O)NCc1ccncc1
• InChI: InChI=1S/C20H21N5O5/c1-29-16-7-14-15(8-17(16)30-2)24-12-25(20(14)28)11-19(27)23-10-18(26)22-9-13-3-5-21-6-4-13/h3-8,12H,9-11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: BMBRJVPEOCCOCX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277402
• PubChem CID: 29147483

理论计算性质

• Acid pKa: 11.788911
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1808912
• LogD (pH = 7.4): -1.0723337
• Log P: -1.0706905
• 摩尔折射率: 108.7852 cm^3
• 极化性: 40.43592 Å^3
• 极化表面积: 122.22 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