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

• ChemBase编号: 221528
• 分子式: C22H32N4O5
• 平均质量: 432.51328
• 单一同位素质量: 432.23727014
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCC(=O)NC(CCCC(C)C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCC(=O)NC(CCCC(C)C)C
• InChI: InChI=1S/C22H32N4O5/c1-14(2)7-6-8-15(3)25-20(27)11-23-21(28)12-26-13-24-17-10-19(31-5)18(30-4)9-16(17)22(26)29/h9-10,13-15H,6-8,11-12H2,1-5H3,(H,23,28)(H,25,27)
• InChIKey: RMUHLEMICPSUOT-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-(6-methylheptan-2-yl)acetamide
• IUPAC传统名: 2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(6-methylheptan-2-yl)acetamide

登记号

• PubChem SID: 164277438
• PubChem CID: 42648832

理论计算性质

• Acid pKa: 12.262189
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3386258
• LogD (pH = 7.4): 1.3391275
• Log P: 1.3391393
• 摩尔折射率: 118.3725 cm^3
• 极化性: 44.591724 Å^3
• 极化表面积: 109.33 Å^2
• 可自由旋转的化学键: 11
• 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