2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide

• ChemBase编号: 218964
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cn1c(=O)[nH]c2c(c1=O)cccc2)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H20N4O3/c1-13(10-14-11-22-17-8-4-2-6-15(14)17)23-19(26)12-25-20(27)16-7-3-5-9-18(16)24-21(25)28/h2-9,11,13,22H,10,12H2,1H3,(H,23,26)(H,24,28)
• InChIKey: QSXCKSJYFKUQHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide

登记号

• PubChem SID: 164274874
• PubChem CID: 16408898

理论计算性质

• Acid pKa: 11.38936
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0438113
• LogD (pH = 7.4): 3.0437694
• Log P: 3.0438118
• 摩尔折射率: 106.3492 cm^3
• 极化性: 40.67623 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5
• 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