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

• ChemBase编号: 221897
• 分子式: C21H23N5O5
• 平均质量: 425.43782
• 单一同位素质量: 425.16991886
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCC(=O)NCc1ccncc1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCCC(=O)NCc1ccncc1
• InChI: InChI=1S/C21H23N5O5/c1-30-17-9-15-16(10-18(17)31-2)25-13-26(21(15)29)12-20(28)23-8-5-19(27)24-11-14-3-6-22-7-4-14/h3-4,6-7,9-10,13H,5,8,11-12H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: MLXQARHRKYNZFG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277807
• PubChem CID: 29148534

理论计算性质

• Acid pKa: 14.283805
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.94387835
• LogD (pH = 7.4): -0.8353053
• Log P: -0.8336777
• 摩尔折射率: 113.4846 cm^3
• 极化性: 42.265312 Å^3
• 极化表面积: 122.22 Å^2
• 可自由旋转的化学键: 9
• 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