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

• ChemBase编号: 221358
• 分子式: C23H34N4O5
• 平均质量: 446.53986
• 单一同位素质量: 446.25292021
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCC(=O)NC(CCCC(C)C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCCC(=O)NC(CCCC(C)C)C
• InChI: InChI=1S/C23H34N4O5/c1-15(2)7-6-8-16(3)26-21(28)9-10-24-22(29)13-27-14-25-18-12-20(32-5)19(31-4)11-17(18)23(27)30/h11-12,14-16H,6-10,13H2,1-5H3,(H,24,29)(H,26,28)
• InChIKey: JVUZKPZCNMLPKS-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-(6-methylheptan-2-yl)propanamide
• IUPAC传统名: 3-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(6-methylheptan-2-yl)propanamide

登记号

• PubChem SID: 164277268
• PubChem CID: 42648786

理论计算性质

• Acid pKa: 14.641764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5756385
• LogD (pH = 7.4): 1.5761455
• Log P: 1.5761521
• 摩尔折射率: 123.0719 cm^3
• 极化性: 46.425068 Å^3
• 极化表面积: 109.33 Å^2
• 可自由旋转的化学键: 12
• 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